NAV
table csv

General Information

accession_numbers.csv

id,number,record_id,record_type,primary
11205,DB00001,1,Drug,1
4263,BIOD00024,1,Drug,0
1,BTD00024,1,Drug,0
8811,DB00002,2,Drug,1
idnumberrecord_idrecord_typeprimary
11205DB000011Drug1
4263BIOD000241Drug0
1BTD000241Drug0
8811DB000022Drug1

Accession numbers are assigned to drugs, categories, and conditions.

Relationships

Column Source
record_id depends on record_type
record_type value record_id references table
Category categories.csv
Drug drugs.csv
Metabolite metabolites.csv
ProductConcept product_concepts.csv
ProductConceptRevocation product_concept_revocations.csv
Salt salts.csv
SnpAction snp_actions.csv

Columns

Column Type Description
id integer
number string Accession number identifying the record
record_id integer
record_type string Either Drug or Salt
primary string Indicates whether this is the primary accession number for the record

uniis.csv

Unique Ingredient Identifier (UNII) of this drug.

unii,record_id,record_type
Y43GF64R34,1,Drug
PQX0D8J21J,2,Drug
953A26OA1Y,3,Drug
25E79B5CTM,4,Drug
uniirecord_idrecord_type
Y43GF64R341Drug
PQX0D8J21J2Drug
953A26OA1Y3Drug
25E79B5CTM4Drug

Uniis may be assigned to drugs or salts.

Relationships

Column Source
record_id drugs.csv or salts.csv, depending on value of record_type column

Columns

Column Type Description
unii string Unique Ingredient Identifier (UNII) of this drug.
record_id integer
record_type string

sequences.csv

id,header,chain,sequenceable_id,sequenceable_type,type
1900,DB00001 sequence,LVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ,1,Drug,PolypeptideSequence
13359,Cetuximab heavy chain,QVQLKQSGPGLVQPSQSLSITCTVSGFSLTNYGVHWVRQSPGKGLEWLGVIWSGGNTDYNTPFTSRLSINKDNSKSQVFFKMNSLQSNDTAIYYCARALTYYDYEFAYWGQGTLVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK,2,Drug,PolypeptideSequence
13360,Cetuximab light chain,DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC,2,Drug,PolypeptideSequence
idheaderchainsequenceable_idsequenceable_typetype
1900DB00001 sequenceLVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ1DrugPolypeptideSequence
13359Cetuximab heavy chainQVQLKQSGPGLVQPSQSLSITCTVSGFSLTNYGVHWVRQSPGKGLEWLGVIWSGGNTDYNTPFTSRLSINKDNSKSQVFFKMNSLQSNDTAIYYCARALTYYDYEFAYWGQGTLVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK2DrugPolypeptideSequence
13360Cetuximab light chainDILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC2DrugPolypeptideSequence

Drug or Salt sequences.

Relationships

Column Source
sequenceable_id drugs.csv or salts.csv, depending on value of sequenceable_type column

Columns

Column Type Description
id integer
header string
chain string
sequenceable_id integer
sequenceable_type string
type string

Drugs

drugs.csv

id,type,drugbank_id,name,state,description,cas_number,protein_formula,protein_weight,investigational,approved,vet_approved,experimental,nutraceutical,illicit,withdrawn,moldb_mono_mass,moldb_inchi,moldb_inchikey,moldb_smiles,moldb_average_mass,moldb_formula,synthesis_patent_id,protein_weight_details,biotech_kind
1,BiotechDrug,DB00001,Lepirudin,liquid,"Lepirudin is identical to natural hirudin except for substitution of leucine for isoleucine at the N-terminal end of the molecule and the absence of a sulfate group on the tyrosine at position 63. It is produced via yeast cells. Bayer ceased the production of lepirudin (Refludan) effective May 31, 2012.",138068-37-8,C287H440N80O110S6,6963.425,0,1,0,0,0,0,0,,,,,,,,,recombinant
idtypedrugbank_idnamestatedescriptioncas_numberprotein_formulaprotein_weightinvestigationalapprovedvet_approvedexperimentalnutraceuticalillicitwithdrawnmoldb_mono_massmoldb_inchimoldb_inchikeymoldb_smilesmoldb_average_massmoldb_formulasynthesis_patent_idprotein_weight_detailsbiotech_kind
1BiotechDrugDB00001LepirudinliquidLepirudin is identical to natural hirudin except for substitution of leucine for isoleucine at the N-terminal end of the molecule and the absence of a sulfate group on the tyrosine at position 63. It is produced via yeast cells. Bayer ceased the production of lepirudin (Refludan) effective May 31, 2012.138068-37-8C287H440N80O110S66963.4250100000recombinant

Drugs are stored in the drugs.csv file.

Many csv files include a drug_id column. This indicates that the rows of that file can be related the rows of the drugs.csv file by matching the id and drug_id columns. In SQL, this operation is a JOIN.

Columns

Column Type Description
id integer
type string
drugbank_id string Other identifiers that may be associated with the drug.
name string
state string One of solid, liquid, or gas
description string
cas_number string The Chemical Abstracts Service (CAS) registry number assigned to the drug.
protein_formula string
protein_weight float
investigational integer
approved integer
vet_approved integer
experimental integer
nutraceutical integer
illicit integer
withdrawn integer
moldb_mono_mass float The mass of the most abundant isotope of the drug.
moldb_inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_inchikey string The condensed digital representation of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
moldb_average_mass float The weighted average of the isotopic masses of the drug.
moldb_formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
synthesis_patent_id string
protein_weight_details string
biotech_kind string A more precise categorization of biotech drugs. Examples: vaccine, antigen

The investigational, approved, vet_approved, experimental, nutraceutical, illicit, withdrawn fields all contain a boolean value, encoded as either 0 for false, or 1 for true. This value indicates whether this drug belongs to the specified group.

drug_synonyms.csv

id,synonym,drug_id,score,language,coder,source
1,Hirudin variant-1,1,good,,,
idsynonymdrug_idscorelanguagecodersource
1Hirudin variant-11good

Other names or identifiers that are associated with this drug. Drug synonyms are stored in the drug_synonyms.csv file. Each row denotes one synonym.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
synonym string
drug_id integer
score string
language string Names of the drug in languages other than English.
coder string Organisation or source providing the synonym. For example, INN indicates the synonym is an International Nonproprietary Name, while IUPAC indicates the synonym is the nomenclature designated by the International Union of Pure and Applied Chemistry.
source string

drug_availabilities.csv

drug_id,region,max_phase,marketed_prescription,marketed_prescription_started_on,marketed_prescription_ended_on,generic_available,generic_available_on,mixture_available,mixture_available_on,marketed_otc,marketed_otc_started_on,marketed_otc_ended_on,marketed_unapproved,marketed_unapproved_started_on,marketed_unapproved_ended_on,pre_market_cancelled,pre_market_cancelled_on,post_market_cancelled,post_market_cancelled_on

2,ca,4,1,28-Oct-2008,,0,,0,,0,,,0,,,0,,0,
2,eu,4,1,29-Jun-2004,,0,,0,,0,,,0,,,0,,0,
2,us,4,1,12-Feb-2004,,0,,0,,0,,,0,,,0,,0,
drug_idregionmax_phasemarketed_prescriptionmarketed_prescription_started_onmarketed_prescription_ended_ongeneric_availablegeneric_available_onmixture_availablemixture_available_onmarketed_otcmarketed_otc_started_onmarketed_otc_ended_onmarketed_unapprovedmarketed_unapproved_started_onmarketed_unapproved_ended_onpre_market_cancelledpre_market_cancelled_onpost_market_cancelledpost_market_cancelled_on
2ca4128-Oct-2008000000
2eu4129-Jun-2004000000
2us4112-Feb-2004000000

Drug availability information is stored in the drug_availabilities.csv file. Each row denotes the availability of a drug in a region.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id int
region string A country or other jurisdiction
max_phase int Maximum phase achieved during development
marketed_prescription boolean Whether the drug has been marketed for prescription use
marketed_prescription_started_on date
marketed_prescription_ended_on date
generic_available boolean Whether the drug has been available as a generic
generic_available_on date
mixture_available boolean
mixture_available_on date
marketed_otc boolean
marketed_otc_started_on date
marketed_otc_ended_on date
marketed_unapproved boolean
marketed_unapproved_started_on date
marketed_unapproved_ended_on date
pre_market_cancelled boolean Whether the drug was cancelled before market-availability
pre_market_cancelled_on date
post_market_cancelled boolean Whether the drug was cancelled after market-availability
post_market_cancelled_on date

external_identifiers.csv

id,drug_id,identifier
1562,2,BMS 564717
7577,5,CHS-0214
2470,268,SK&F 101468
3521,503,A-84538
3656,675,ICI-47699
2217,1048,1592U89|
337,6430,SB-223412
iddrug_ididentifier
15622BMS 564717
75775CHS-0214
2470268SK&F 101468
3521503A-84538
3656675ICI-47699
221710481592U89|
3376430SB-223412

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer

identifier | string | Identifier for this drug in the given resource.

drug_calculated_properties.csv

drug_id,iupac_name,iupac_traditional_name,smiles,logp,average_mass,mono_mass,formula,inchi,inchikey,polar_surface_area,refractivity,polarizability,rotatable_bond_count,acceptor_count,donor_count,pka_strongest_acidic,pka_strongest_basic,physiological_charge,number_of_rings,bioavailability,rule_of_five,ghose_filter,veber_rule,mddr_like_rule,alogps_logp,alogps_logs,alogps_solubility

268,"4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one",ropinirole,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,3.06,260.3746,260.1888634,C16H24N2O,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",UHSKFQJFRQCDBE-UHFFFAOYSA-N,32.34,81.43,31.19,7,2,1,13.24,10.17,1,2,1,1,1,1,0,3.16,-2.87,3.53e-01 g/l
503,"1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate",ritonavir,CC(C)[[email protected]](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[[email protected]](C[[email protected]](O)[[email protected]](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,5.22,720.944,720.312760056,C37H48N6O5S2,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",NCDNCNXCDXHOMX-XGKFQTDJSA-N,145.78,194.59,77.4,18,6,4,13.68,2.84,0,4,0,0,0,0,1,4.24,-5.76,1.26e-03 g/l
675,"(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine",tamoxifen,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,6.35,371.5146,371.224914555,C26H29NO,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",NKANXQFJJICGDU-QPLCGJKRSA-N,12.47,128.43,44.19,8,2,0,,8.76,1,3,1,0,0,1,1,5.93,-5.56,1.02e-03 g/l
drug_idiupac_nameiupac_traditional_namesmileslogpaverage_massmono_massformulainchiinchikeypolar_surface_arearefractivitypolarizabilityrotatable_bond_countacceptor_countdonor_countpka_strongest_acidicpka_strongest_basicphysiological_chargenumber_of_ringsbioavailabilityrule_of_fiveghose_filterveber_rulemddr_like_rulealogps_logpalogps_logsalogps_solubility
2684-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-oneropiniroleCCCN(CCC)CCC1=C2CC(=O)NC2=CC=C13.06260.3746260.1888634C16H24N2OInChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)UHSKFQJFRQCDBE-UHFFFAOYSA-N32.3481.4331.1972113.2410.1712111103.16-2.873.53e-01 g/l
5031,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamateritonavirCC(C)[[email protected]](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[[email protected]](C[[email protected]](O)[[email protected]](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C15.22720.944720.312760056C37H48N6O5S2InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1NCDNCNXCDXHOMX-XGKFQTDJSA-N145.78194.5977.4186413.682.8404000014.24-5.761.26e-03 g/l
675(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylaminetamoxifenCC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C16.35371.5146371.224914555C26H29NOInChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-NKANXQFJJICGDU-QPLCGJKRSA-N12.47128.4344.198208.7613100115.93-5.561.02e-03 g/l

Drug properties that have been predicted by ChemAxon or ALOGPS based on the inputed chemical structure. Associated links below will redirect to descriptions of the specific term.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id int
iupac_name string The predicted International Union of Pure and Applied Chemistry (IUPAC) nomenclature for the structure; predicted by ChemAxon.
iupac_traditional_name string The non-systematic (or common) name for the molecule, which is not recognized by any formal nomenclature system; imported from ChemAxon.
smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
average_mass string The predicted ratio of the average mass of one molecule of an element or compound to one twelfth of the mass of an atom of carbon-12; calculated by ChemAxon.
mono_mass string The predicted mass of the most abundant isotope of the drug; calculated by ChemAxon.
formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
inchikey string The condensed digital representation of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
polar_surface_area string A descriptor, based on the polarized atoms of the molecule, that allows estimation of transport properties and of the passive molecular transport through membranes of the drug; predicted by ChemAxon.
refractivity string The predicted molar refractivity of the molecule, which is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions; predicted by ChemAxon.
polarizability string The predicted relative tendency of the electron cloud (charge distribution) of the molecule to be distorted by an external electric field; polarizability values predicted by ChemAxon.
rotatable_bond_count string The predicted number of rotatable bonds in the molecule; predicted by ChemAxon. Unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.
acceptor_count string A calculation of the sum of the hydrogen bond acceptor atoms. An acceptor atom always has a lone electron pair/lone electron pairs that is capable of establishing a H bond. Predicted by ChemAxon.
donor_count string A calculation of the sum of the atoms in the molecule which have hydrogen bond donor property. Predicted by ChemAxon.
pka_strongest_acidic string The strongest acidic pka value of the molecule; predicted by ChemAxon.
pka_strongest_basic string The strongest basic pka value of the molecule; predicted by ChemAxon.
physiological_charge string Charge of the molecule at physiological pH; predicted by ChemAxon.
number_of_rings string A calculation of the number of rings in the molecule; predicted by ChemAxon.
bioavailability string Fraction of administered dose that is predicted to reach the systemic circulation; predicted by ChemAxon.
rule_of_five string A reflection of the absorption or permeation of a molecule; considered “yes” when the molecular weight is under 500 g/mol, the value of logP is lower than 5, and the molecule has utmost 5 H-donor and 10 H-acceptor atoms; predicted by ChemAxon.
ghose_filter string A filter that defines drug-likeness constraints as follows: calculated log P is between -0.4 and 5.6, molecular weight is between 160 and 480, molar refractivity is between 40 and 130, and the total number of atoms is between 20 and 70. Imported from ChemAxon.
veber_rule string
mddr_like_rule string
alogps_logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
alogps_logs string The predicted solubility (LogS) of the molecule; predicted by ALOGPS.
alogps_solubility string The predicted aqueous solubility of the molecule, provided in mg/mL; predicted by ALOGPS.

drug_predicted_admet_properties.csv

drug_id,caco2,caco2_probability,bbb,bbb_probability,hia,hia_probability,p_glycoprotein_substrate,p_glycoprotein_substrate_probability,p_glycoprotein_inhibitor_1,p_glycoprotein_inhibitor_1_probability,p_glycoprotein_inhibitor_2,p_glycoprotein_inhibitor_2_probability,renal_organic_cation_transporter,renal_organic_cation_transporter_probability,cyp450_2c9_substrate,cyp450_2c9_substrate_probability,cyp450_2d6_substrate,cyp450_2d6_substrate_probability,cyp450_3a4_substrate,cyp450_3a4_substrate_probability,cyp450_1a2_substrate,cyp450_1a2_substrate_probability,cyp450_2c9_inhibitor,cyp450_2c9_inhibitor_probability,cyp450_2d6_inhibitor,cyp450_2d6_inhibitor_probability,cyp450_2c19_inhibitor,cyp450_2c19_inhibitor_probability,cyp450_3a4_inhibitor,cyp450_3a4_inhibitor_probability,cyp_inhibitory_promiscuity,cyp_inhibitory_promiscuity_probability,herg_inhibitor_1,herg_inhibitor_1_probability,herg_inhibitor_2,herg_inhibitor_2_probability,ames_toxicity,ames_toxicity_probability,carcinogenicity,carcinogenicity_probability,biodegradation,biodegradation_probability,rat_acute_toxicity
162,1,0.7272,1,0.9665,1,0.9938,Non-substrate,0.5939,Non-inhibitor,0.8205,Non-inhibitor,0.5631,Non-inhibitor,0.7646,Non-substrate,0.8193,Non-substrate,0.8324,Substrate,0.5522,Non-inhibitor,0.9045,Non-inhibitor,0.907,Non-inhibitor,0.923,Non-inhibitor,0.9026,Non-inhibitor,0.842,Low CYP Inhibitory Promiscuity,0.7388,Weak inhibitor,0.8563,Non-inhibitor,0.8853,AMES toxic,0.6952,Non-carcinogens,0.7004,Ready biodegradable,0.5504,2.1249
268,1,0.6087,1,0.9971,1,1.0,Substrate,0.7604,Inhibitor,0.5458,Non-inhibitor,0.8641,Non-inhibitor,0.602,Non-substrate,0.8593,Non-substrate,0.9116,Substrate,0.6903,Non-inhibitor,0.9045,Non-inhibitor,0.9071,Inhibitor,0.8932,Non-inhibitor,0.9025,Non-inhibitor,0.8309,Low CYP Inhibitory Promiscuity,0.6959,Weak inhibitor,0.8959,Non-inhibitor,0.7066,Non AMES toxic,0.7302,Non-carcinogens,0.905,Not ready biodegradable,0.9966,2.6400
drug_idcaco2caco2_probabilitybbbbbb_probabilityhiahia_probabilityp_glycoprotein_substratep_glycoprotein_substrate_probabilityp_glycoprotein_inhibitor_1p_glycoprotein_inhibitor_1_probabilityp_glycoprotein_inhibitor_2p_glycoprotein_inhibitor_2_probabilityrenal_organic_cation_transporterrenal_organic_cation_transporter_probabilitycyp450_2c9_substratecyp450_2c9_substrate_probabilitycyp450_2d6_substratecyp450_2d6_substrate_probabilitycyp450_3a4_substratecyp450_3a4_substrate_probabilitycyp450_1a2_substratecyp450_1a2_substrate_probabilitycyp450_2c9_inhibitorcyp450_2c9_inhibitor_probabilitycyp450_2d6_inhibitorcyp450_2d6_inhibitor_probabilitycyp450_2c19_inhibitorcyp450_2c19_inhibitor_probabilitycyp450_3a4_inhibitorcyp450_3a4_inhibitor_probabilitycyp_inhibitory_promiscuitycyp_inhibitory_promiscuity_probabilityherg_inhibitor_1herg_inhibitor_1_probabilityherg_inhibitor_2herg_inhibitor_2_probabilityames_toxicityames_toxicity_probabilitycarcinogenicitycarcinogenicity_probabilitybiodegradationbiodegradation_probabilityrat_acute_toxicity
16210.727210.966510.9938Non-substrate0.5939Non-inhibitor0.8205Non-inhibitor0.5631Non-inhibitor0.7646Non-substrate0.8193Non-substrate0.8324Substrate0.5522Non-inhibitor0.9045Non-inhibitor0.907Non-inhibitor0.923Non-inhibitor0.9026Non-inhibitor0.842Low CYP Inhibitory Promiscuity0.7388Weak inhibitor0.8563Non-inhibitor0.8853AMES toxic0.6952Non-carcinogens0.7004Ready biodegradable0.55042.1249
26810.608710.997111.0Substrate0.7604Inhibitor0.5458Non-inhibitor0.8641Non-inhibitor0.602Non-substrate0.8593Non-substrate0.9116Substrate0.6903Non-inhibitor0.9045Non-inhibitor0.9071Inhibitor0.8932Non-inhibitor0.9025Non-inhibitor0.8309Low CYP Inhibitory Promiscuity0.6959Weak inhibitor0.8959Non-inhibitor0.7066Non AMES toxic0.7302Non-carcinogens0.905Not ready biodegradable0.99662.6400

Predicted ADMET properties for drugs. Each row represents the properties for a single drug.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id integer
caco2 boolean Caco-2 permeable
caco2_probability decimal Caco2 probability
bbb boolean Blood Brain Barrier
bbb_probability decimal Bbb probability
hia boolean Human Intestinal Absorption
hia_probability decimal Hia probability
p_glycoprotein_substrate string P-glycoprotein substrate
p_glycoprotein_substrate_probability decimal P glycoprotein substrate probability
p_glycoprotein_inhibitor_1 string P-glycoprotein inhibitor I
p_glycoprotein_inhibitor_1_probability decimal P glycoprotein inhibitor 1 probability
p_glycoprotein_inhibitor_2 string P-glycoprotein inhibitor II
p_glycoprotein_inhibitor_2_probability decimal P glycoprotein inhibitor 2 probability
renal_organic_cation_transporter string Renal organic cation transporter
renal_organic_cation_transporter_probability decimal Renal organic cation transporter probability
cyp450_2c9_substrate string CYP450 2C9 substrate
cyp450_2c9_substrate_probability decimal Cyp450 2c9 substrate probability
cyp450_2d6_substrate string CYP450 2D6 substrate
cyp450_2d6_substrate_probability decimal Cyp450 2d6 substrate probability
cyp450_3a4_substrate string CYP450 3A4 substrate
cyp450_3a4_substrate_probability decimal Cyp450 3a4 substrate probability
cyp450_1a2_substrate string CYP450 1A2 substrate
cyp450_1a2_substrate_probability decimal Cyp450 1a2 substrate probability
cyp450_2c9_inhibitor string CYP450 2C9 inhibitor
cyp450_2c9_inhibitor_probability decimal Cyp450 2c9 inhibitor probability
cyp450_2d6_inhibitor string CYP450 2D6 inhibitor
cyp450_2d6_inhibitor_probability decimal Cyp450 2d6 inhibitor probability
cyp450_2c19_inhibitor string CYP450 2C19 inhibitor
cyp450_2c19_inhibitor_probability decimal Cyp450 2c19 inhibitor probability
cyp450_3a4_inhibitor string CYP450 3A4 inhibitor
cyp450_3a4_inhibitor_probability decimal Cyp450 3a4 inhibitor probability
cyp_inhibitory_promiscuity string CYP450 inhibitory promiscuity
cyp_inhibitory_promiscuity_probability decimal Cyp inhibitory promiscuity probability
herg_inhibitor_1 string hERG inhibition (predictor I)
herg_inhibitor_1_probability decimal Herg inhibitor 1 probability
herg_inhibitor_2 string hERG inhibition (predictor II)
herg_inhibitor_2_probability decimal Herg inhibitor 2 probability
ames_toxicity string Ames test
ames_toxicity_probability decimal Ames toxicity probability
carcinogenicity string Carcinogenicity
carcinogenicity_probability decimal Carcinogenicity probability
biodegradation string Biodegradation
biodegradation_probability decimal Biodegradation probability
rat_acute_toxicity string Rat acute toxicity

drug_experimental_properties.csv

drug_id,melting_point,boiling_point,water_solubility,radioactivity,hydrophobicity,isoelectric_point,logp,logs,caco2_permeability,pka

2,"61 °C (FAB fragment), 71 °C (whole mAb)","","",,-0.413,8.48,,,,
5,71 °C (whole mAb),"","",,-0.529,7.89,,,,
7,"","","",,0.1,"",,,,
drug_idmelting_pointboiling_pointwater_solubilityradioactivityhydrophobicityisoelectric_pointlogplogscaco2_permeabilitypka
261 °C (FAB fragment), 71 °C (whole mAb)-0.4138.48
571 °C (whole mAb)-0.5297.89
70.1

Drug properties that have been experimentally proven.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id int
melting_point string The experimentally determined temperature at which the drug molecule changes from solid to liquid at atmospheric temperature.
boiling_point string The experimentally determined temperature at which the drug molecule changes from liquid to gas at atmospheric temperature.
water_solubility string The experimentally determined aqueous solubility of the molecule.
radioactivity string The property to spontaneously emit particles (alpha, beta, neutron) or radiation (gamma, K capture), or both at the same time, from the decay of certain nuclides.
hydrophobicity string The ability of a molecule to repel water rather than absorb or dissolve water.
isoelectric_point string The pH value at which the net electric charge of a molecule is zero.
logp string The experimentally determined partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water.
logs string The intrinsic solubility of a given compound is the concentration in equilibrium with its solid phase that dissolves into solution, given as the natural logarithm (LogS) of the concentration.
caco2_permeability string A continuous line of heterogenous human epithelial colorectal adenocarcinoma cells, CAC02 cells are employed as a model of human intestinal absorption of various drugs and compounds. CAC02 cell permeability is ultimately an assay to measure drug absorption.
pka The experimentally determined pka value of the molecule.

drug_mappings.csv

drug_id,code,vocabulary,vocabulary_level,direct,title
2,D000068818,MeSH,,1,Cetuximab
2,QL01XC06,ATCvet,5,1,cetuximab
2,QL01XC,ATCvet,4,0,Monoclonal antibodies
2,QL01X,ATCvet,3,0,OTHER ANTINEOPLASTIC AGENTS
2,QL01,ATCvet,2,0,ANTINEOPLASTIC AGENTS
drug_idcodevocabularyvocabulary_leveldirecttitle
2D000068818MeSH1Cetuximab
2QL01XC06ATCvet51cetuximab
2QL01XCATCvet40Monoclonal antibodies
2QL01XATCvet30OTHER ANTINEOPLASTIC AGENTS
2QL01ATCvet20ANTINEOPLASTIC AGENTS

Drug Mappings provide codes & identifiers from ATC, ATCVet and MeSH vocabularies that match a drug in DrugBank.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id integer
code string Identifier in the vocabulary.
vocabulary string
vocabulary_level integer The level of the mapped concept in ATC
title string Title of the drug in the given vocabulary
direct boolean 1 if the concept is directly mapped to this drug, 0 if it is a parent of the mapped concept

Drug mappings provide codes & identifiers from ATC, ATCVet and MeSH vocabularies that match a drug in DrugBank. For ATC and ATCVet, parent concepts are included with the value 0 in the direct column.

ahfs_codes.csv

drug_id,code
199,08:12.12.04
199,34:00.00
199,52:04.04
502,28:16.08.08
drug_idcode
19908:12.12.04
19934:00.00
19952:04.04
50228:16.08.08

The American Hospital Formulary Service (AHFS) identifier for this drug.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id integer
code string AHFS code for the drug

pharmacologies.csv

id,drug_id,indication,pharmacodynamics,mechanism_of_action,absorption,toxicity,protein_binding,metabolism,half_life,route_of_elimination,volume_of_distribution,clearance
2,2,"Cetuximab, used in combination with irinotecan, is indicated ...","Used in the treatment of colorectal cancer, ...","Cetuximab binds to the epidermal growth factor receptor ...","","Pulmonary Toxicity Interstitial lung disease (ILD) was reported in 3 of 633 (<0.5%) ...","","","The mean half-life for Cetuximab is 114 hours (range 75-188 hours).","","Appeared to be independent of dose and approximated the vascular space of 2-3 L/m2.","Female patients had 25% lower intrinsic clearance than male patients."
iddrug_idindicationpharmacodynamicsmechanism_of_actionabsorptiontoxicityprotein_bindingmetabolismhalf_liferoute_of_eliminationvolume_of_distributionclearance
22Cetuximab, used in combination with irinotecan, is indicated ...Used in the treatment of colorectal cancer, ...Cetuximab binds to the epidermal growth factor receptor ...Pulmonary Toxicity Interstitial lung disease (ILD) was reported in 3 of 633 (<0.5%) ...The mean half-life for Cetuximab is 114 hours (range 75-188 hours).Appeared to be independent of dose and approximated the vascular space of 2-3 L/m2.Female patients had 25% lower intrinsic clearance than male patients.

Describes the use, mechanism of action, pharmacokinetics, pharmacodynamics, and physiological or biochemical effects in the body.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
indication string The approved conditions, diseases, or states for which a drug can safely and effectively be used. An indication is considered to be FDA-approved when it has any of the following designations: NDA, ANDA, BLA, or OTC. May also include indications in other countries, such as Canada (through Health Canada) or in Europe (through the European Medicines Agency).
pharmacodynamics string A description of how the drug modifies or affects the organism it is being used in. May include effects in the body that are desired (enzyme or protein targets for example) and undesired (also known as “side effects”). This is in contrast to pharmacokinetics, which describes how the body modifies the drug being used.
mechanism_of_action string A component of pharmacodynamics that describes the biochemical interaction through which a drug produces its intended effect. May include the exact molecular protein or enzyme targets and/or a description of the physiological effects produced.
absorption string A description of the movement of the drug from the site of administration into the bloodstream or target tissue. Common pharmacokinetic metrics used to evaluate absorption include Area Under the Curve (AUC), bioavailability (F), maximum concentration (Cmax), and time to maximum concentration (Tmax).
toxicity string Any adverse reaction, or side effect, that may or may not occur with use of the drug. May be attributed to a number of effects including: an enhanced therapeutic effect, rare anaphylactic reactions, interactions with other medications, or unanticipated binding of the molecule at different sites within the body.
protein_binding string A description of the drug’s affinity for plama proteins and the proportion of the drug that is bound to them when in circulation within the body.
metabolism string A description of the chemical degradation of the drug molecule within the body; most commonly by enzymes from the Cytochrome P450 (CYP) system in the liver.
half_life string The period of time it takes for the amount of drug in the body to be reduced by one half. Provides a description of how quickly the drug is being eliminated and how much is available in the bloodstream.
route_of_elimination string A description of the pathway that is used to excrete the drug from the body. Common pharmacokinetic parameters used to evaluate excretion include elemination half life, renal clearance, and tracking of radiolabelled compounds through the renal and GI system.
volume_of_distribution string The Vd of a drug represents the degree to which it is distributed into body tissue compared to the plasma.
clearance string A pharmacokinetic measurement of the rate of removal of the drug from plasma, expressed as mL/min; reflects the rate of elimination of the drug.

taxonomy.csv

drug_id,kingdom,superklass,klass,subklass,direct_parent,alternative_parents,substituents,description
1,Organic Compounds,Organic Acids,Carboxylic Acids and Derivatives,"Amino Acids, Peptides, and Analogues",Peptides,"","",
drug_idkingdomsuperklassklasssubklassdirect_parentalternative_parentssubstituentsdescription
1Organic CompoundsOrganic AcidsCarboxylic Acids and DerivativesAmino Acids, Peptides, and AnaloguesPeptides

A description of the hierarchical chemical classification of the drug; imported from ClassyFire.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
drug_id integer

kingdom | string |
superklass | string | Superclass name klass | string | Class name subklass | string | Subclass name direct_parent | string |
alternative_parents | string |
substituents | string |
description | string |

patents.csv

id,drug_id,country,number,approved_on,expires_on,ped_extension
2,5,Canada,2123593,14-Mar-2000,14-Sep-2013,0
3,5,United States,7276477,02-Oct-2007,29-Jul-2024,0
iddrug_idcountrynumberapproved_onexpires_onped_extension
25Canada212359314-Mar-200014-Sep-20130
35United States727647702-Oct-200729-Jul-20240

A property right issued by the United States Patent and Trademark Office (USPTO) to an inventor for a limited time, in exchange for public disclosure of the invention when the patent is granted. Drugs may be issued multiple patents.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
country string The country that issued the patent rights.
number string The patent number(s) associated with the drug.
approved_on date The date that the patent request was filed.
expires_on date The date that the patent rights expire.
ped_extension string Indicates whether or not a pediatric extension has been approved for the patent. Granted pediatric extensions provide an additional 6 months of market protection.

snp_actions.csv

A list of single nucleotide polymorphisms (SNPs) relevent to drug activity or metabolism, and the effects these may have on pharmacological activity. SNP effects in the patient may require close monitoring, an increase or decrease in dose, or a change in therapy.

The kind column indicates whether this record represents an adverse reaction (0) or more general effect (1).

id,drug_id,drug_accession,kind,uniprot_id,protein_name,gene_name,rs_id,allele_name,defining_change,description
159,2,DB00002,1,P12318,Low affinity immunoglobulin gamma Fc region receptor II-a,FCGR2A,rs1801274,"",H allelle,Increased progression free survival
167,2,DB00002,1,P08637,Low affinity immunoglobulin gamma Fc region receptor III-A,FCGR3A,rs396991,"",A > C,Better response to drug therapy (longer progression free survival) with the F allele
139,54,DB00054,0,P05106,Integrin beta-3,ITGB3,"",GPIIIa PlA2,A2 Allele,Associated with greater restenosis and risk for subacute coronary thrombosis in patients administered antiplatelet therapy.
iddrug_iddrug_accessionkinduniprot_idprotein_namegene_namers_idallele_namedefining_changedescription
1592DB000021P12318Low affinity immunoglobulin gamma Fc region receptor II-aFCGR2Ars1801274H allelleIncreased progression free survival
1672DB000021P08637Low affinity immunoglobulin gamma Fc region receptor III-AFCGR3Ars396991A > CBetter response to drug therapy (longer progression free survival) with the F allele
13954DB000540P05106Integrin beta-3ITGB3GPIIIa PlA2A2 AlleleAssociated with greater restenosis and risk for subacute coronary thrombosis in patients administered antiplatelet therapy.

Relationships

Column Source
drug_id drugs.csv
uniprot_id polypeptides.csv

Columns

Column Type Description
id integer
drug_id integer
drug_accession string
kind integer
uniprot_id string Universal Protein Resource (UniProt) identifiers for proteins involved in this pathway.
protein_name string Proteins involved in this SNP.
gene_name string Genes involved in this SNP.
rs_id string The SNP Database identifier for this single nucleotide polymorphism.
allele_name string The alleles associated with the identified SNP.
defining_change string
description string A written description of the SNP effects.

affected_organisms.csv

organism_id,drug_id
1,1
1,2
1,3
organism_iddrug_id
11
12
13

Organisms in which the drug may display activity; activity may depend on local susceptibility patterns and resistance.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
organism_id integer
drug_id integer

organisms.csv

id,name
1,Humans and other mammals
2,Enteric bacteria and other eubacteria
3,Human Immunodeficiency Virus
idname
1Humans and other mammals
2Enteric bacteria and other eubacteria
3Human Immunodeficiency Virus

Columns

Column Type Description
id integer
name string

Categories

General categorizations of the drug.

categories.csv

id,drugbank_id,title,description,slug
1,DBCAT000001,Serine Proteinase Inhibitors,Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.,serine-proteinase-inhibitors
2,DBCAT000002,Protease Inhibitors,Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).,protease-inhibitors
3,DBCAT000003,Enzyme Inhibitors,Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.,enzyme-inhibitors
iddrugbank_idtitledescriptionslug
1DBCAT000001Serine Proteinase InhibitorsExogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.serine-proteinase-inhibitors
2DBCAT000002Protease InhibitorsCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).protease-inhibitors
3DBCAT000003Enzyme InhibitorsCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.enzyme-inhibitors

Columns

Column Type Description
id integer
drugbank_id string Primary identifier used for this category in DrugBank.
title string
description string
slug string

drug_categorizations.csv

Each row represents the membership of a drug (identified by the drug_id column) and a category (identified by the category_id column).

id,drug_id,category_id,kind,level
49895,1,12,1,1
49896,1,13,1,0
5205027,1,2080,0,0
iddrug_idcategory_idkindlevel
4989511211
4989611310
52050271208000

Relationships

Column Source
drug_id drugs.csv
category_id categories.csv

Columns

Column Type Description
id integer
drug_id integer
category_id integer
kind integer
level integer The level of the categorization. 0 = ancestor, 1 = root

Categorization Kinds

Each drug categorization has a specific kind, represented in the kind column.

Kind Value Name Description
0 indexing Categorization is for organizational/search purposes.
1 pharmacological Categorization is based on pharmacological properties such as mechanism of action.
2 therapeutic Categorization is based on therapeutic use of the drug.

category_mappings.csv

category_id,code,vocabulary,vocabulary_level,direct,title
1,D015842,MeSH,,1,Serine Proteinase Inhibitors
2,D011480,MeSH,,1,Protease Inhibitors
2,J05AE,ATC,4,1,Protease inhibitors
2,J05A,ATC,3,0,DIRECT ACTING ANTIVIRALS
2,J05,ATC,2,0,ANTIVIRALS FOR SYSTEMIC USE
category_idcodevocabularyvocabulary_leveldirecttitle
1D015842MeSH1Serine Proteinase Inhibitors
2D011480MeSH1Protease Inhibitors
2J05AEATC41Protease inhibitors
2J05AATC30DIRECT ACTING ANTIVIRALS
2J05ATC20ANTIVIRALS FOR SYSTEMIC USE

Each row represents a mapping of a DrugBank category to a MeSH, ATC, AHFS, or EPC (FDA Established Pharmacologic Class) category. For ATC, categories which are mapped directly to a lower-level ATC category will also be mapped to the parents of that ATC category, with direct set to 0.

Relationships

Column Source
category_id categories

Columns

Column Type Description
category_id integer Category ID
code string The identifier assigned by MeSH or ATC
vocabulary string MeSH or ATC
vocabulary_level integer The level of the mapped concept in ATC
direct boolean 1 if the concept is directly mapped to this category, 0 if it is a parent of the mapped concept
title string Title of the mapped concept in ATC or MeSH

atc.csv

vocabulary,code,title,level,parent_code
ATC,G03GB03,epimestrol,5,G03GB
ATC,R05FA02,opium derivatives and expectorants,5,R05FA
ATC,D02BB02,afamelanotide,5,D02BB
ATC,G04CA,Alpha-adrenoreceptor antagonists,4,G04C
ATC,S01GA52,"tetryzoline, combinations",5,S01GA
vocabularycodetitlelevelparent_code
ATCG03GB03epimestrol5G03GB
ATCR05FA02opium derivatives and expectorants5R05FA
ATCD02BB02afamelanotide5D02BB
ATCG04CAAlpha-adrenoreceptor antagonists4G04C
ATCS01GA52tetryzoline, combinations5S01GA

Each row represents a concept in the ATC or ATCVet tree.

Relationships

Column Source
parent_code atc

Columns

Column Type Description
vocabulary string "ATC" or "ATCVet"
code string The ATC-assigned code for this concept
title string The ATC-assigned title for this concept
level integer The level of this concept in the ATC tree. Root-level concepts have the level 0
parent_code string The code for the parent of this concept

biotech_categories.csv

id,name,group_name

1,Blood factors,Protein Based Therapies
2,Thrombolytic agents,Protein Based Therapies
3,Haematopoietic growth factors,Protein Based Therapies
idnamegroup_name
1Blood factorsProtein Based Therapies
2Thrombolytic agentsProtein Based Therapies
3Haematopoietic growth factorsProtein Based Therapies

Categorizations of Biotech drug purpose and source. Each category has a name and a group.

Columns

Column Type Description
id int
name string Biotech category name
group_name string A broader grouping of biotech categories.

drug_biotech_categories.csv

drug_id,biotech_category_id

2,6
5,8
7,9
drug_idbiotech_category_id
26
58
79

Each row in the drug_biotech_categories file marks one drug as belonging to a particular biotech_category.

Relationships

Column Source
drug_id drugs.csv
biotech_category_id biotech_categories.csv

Columns

Column Type Description
drug_id int
biotech_category_id int

Structured Indications

structured_indications.csv

id,drug_id,kind,off_label,otc_use,country,dose_form
0db9e68c-c1e6-4c65-9fe2-8597ad0b99c8,1050,treatment_of,1,0,,
e51ddf56-3670-4e05-aacd-4ea79b1c0f3a,1050,treatment_of,0,0,USA,Injection
e7895d0c-fcf5-404a-880c-35c90d0885f6,1050,adjunct_therapy_in_treatment_of,0,0,USA,Injection
iddrug_idkindoff_labelotc_usecountrydose_form
0db9e68c-c1e6-4c65-9fe2-8597ad0b99c81050treatment_of10
e51ddf56-3670-4e05-aacd-4ea79b1c0f3a1050treatment_of00USAInjection
e7895d0c-fcf5-404a-880c-35c90d0885f61050adjunct_therapy_in_treatment_of00USAInjection

Each row in the structured_indications.csv file represents a single structured indication. Each indication describes a known use of a drug. This use may be approved or off label (off_label column), and may be over-the-counter or prescription-only (otc_use column). Indication kind determines what type of action the indication accomplishes (treatment, prevention, management, etc.).

In addition to the information in this file, indications can include relationships with conditions, drugs, and drug categories. These relationships are represented in the files listed below.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id string
drug_id integer
kind string Denotes the kind of use this indication describes.
off_label string Unapproved conditions that this drug has been shown to treat or modify. Unapproved indicates that it has not gone through the FDA approval process.
otc_use string Conditions that can be treated with products available over the counter (does not require a prescription).
country string A list of regions to which this indication applies.
dose_form string Dose form in which the indication applies.

indication_attributes.csv

indication_id,relationship,value
cb794dad-5469-476b-a973-e8a4b5406b4b,dose_form,tablet
895c34d3-eff8-4f17-b52c-470cf8e119a6,route,oral
72593769-41b2-459a-8cdc-0399bd676510,dose_strength,10mg
indication_idrelationshipvalue
cb794dad-5469-476b-a973-e8a4b5406b4bdose_formtablet
895c34d3-eff8-4f17-b52c-470cf8e119a6routeoral
72593769-41b2-459a-8cdc-0399bd676510dose_strength10mg

Indications have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented using the indication_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
indication_id structured_indications.csv

Columns

Column Type Description
indication_id string
relationship string
value string

Relationship Types

Several attributes are represented in the indication_attributes.csv file. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the indication.
dose_form Dose form in which the indication applies.
dose_strength Dose strength in which the indication applies.
age_groups List of age groups to which this indication applies.
excluded_age_groups List of age groups to which this indication does not apply.

indication_conditions.csv

indication_id,condition_id,relationship
0f17c26f-3051-46a6-a77b-19559cd17516,3238,for_condition
53bc7b64-5bfb-4aa1-89bf-2b2c18a6dedf,1,for_condition
e307f4ad-fd43-42db-a5cd-d8e968036c3f,4786,for_condition
indication_idcondition_idrelationship
0f17c26f-3051-46a6-a77b-19559cd175163238for_condition
53bc7b64-5bfb-4aa1-89bf-2b2c18a6dedf1for_condition
e307f4ad-fd43-42db-a5cd-d8e968036c3f4786for_condition

Each row in the indication_conditions.csv file describes a relationship between an indication and a condition. An indication may have more than one related condition.

Relationships

Column Source
indication_id indications.csv
condition_id conditions.csv

Columns

Column Type Description
indication_id string
condition_id integer
relationship string

Relationship types

The relationship column may take the following values:

Relationship Value Description
for_condition The indication treats/manages/prevents this condition.
for_inducing The indication induces this state/condition.
in_process The indication is part of the process described by this condition.
in_therapy The indication is part of the therapy described by this condition.
with_therapy The indication is to be used adjunct to the therapy described by this condition.
mechanism Description of what part of the process/therapy this indication fulfills.
patient_character Describes a patient characteristic required for the indication.
without_patient_character Describes a patient characterstic which cannot be present for the indication.
equivalent_to A condition that is equivalent to the main action of this indication.
associated_condition An associated condition, which serves to further specify the may condition of the indication.

indication_drugs.csv

indication_id,drug_id,relationship
1125e6a4-58e0-44a0-840a-19426d94293b,717,combination
1125e6a4-58e0-44a0-840a-19426d94293b,7,combination
1125e6a4-58e0-44a0-840a-19426d94293b,2325,combination
indication_iddrug_idrelationship
1125e6a4-58e0-44a0-840a-19426d94293b717combination
1125e6a4-58e0-44a0-840a-19426d94293b7combination
1125e6a4-58e0-44a0-840a-19426d94293b2325combination

Each row in the indication_drugs.csv file describes an additional drug which plays a role in the indication. This could be either an adjunct drug, or a drug which is used directly in combination as part of the indication.

Relationships

Column Source
indication_id indications.csv
drug_id drugs.csv

Columns

Column Type Description
indication_id string
drug_id integer
relationship string Whether the drug is used in ‘adjunct’ or 'combination’.

indication_categories.csv

indication_id,category_id,relationship
a9ca2c9d-2ddc-4b51-821b-fa03d8fb4d58,2767,adjunct
2f96962f-9c92-4710-80c4-8683a141e016,2767,adjunct
53278839-256e-41cd-a752-03483764774d,2767,adjunct
indication_idcategory_idrelationship
a9ca2c9d-2ddc-4b51-821b-fa03d8fb4d582767adjunct
2f96962f-9c92-4710-80c4-8683a141e0162767adjunct
53278839-256e-41cd-a752-03483764774d2767adjunct

Each row in the indication_drugs.csv file describes an additional drug category which plays a role in the indication. This could be either as an adjunct, or as a drug which is used directly in combination as part of the indication.

Relationships

Column Source
indication_id indications.csv
category_id categories.csv

Columns

Column Type Description
indication_id string
category_id integer
relationship string Whether the drug category is used in 'adjunct’ or 'combination’.

conditions.csv

id,drugbank_id,title,meddra_id,icd10_id
53043,DBCOND0053043,Coronary Acute Syndrome,llt/10051592,,
32938,DBCOND0032938,Acute Coronary Syndrome (ACS),llt/10051592,,
34735,DBCOND0034735,Acute Coronary Syndromes (ACS),llt/10051592,,
iddrugbank_idtitlemeddra_idicd10_id
53043DBCOND0053043Coronary Acute Syndromellt/10051592
32938DBCOND0032938Acute Coronary Syndrome (ACS)llt/10051592
34735DBCOND0034735Acute Coronary Syndromes (ACS)llt/10051592

Columns

Column Type Description
id integer
drugbank_id string DrugBank condition identifier
title string Name/description of the condition
meddra_id string Medical Dictionary for Regulatory Activities (MedDRA) identifier.
icd10_id string International Statistical Classification of Diseases and Related Health Problems 10th Revision(ICD-10) identifier
snomed_id string SNOMED CT identifier.

condition_synonyms.csv

preferred_term_id,synonym_term_id
34735,53043
34735,32938
34735,30787
preferred_term_idsynonym_term_id
3473553043
3473532938
3473530787

Relationships

Column Source
preferred_term_id conditions.csv
synonym_term_id conditions.csv

Columns

Column Type Description
preferred_term_id integer
synonym_term_id integer

text_indications.csv

drug_id,drugbank_id,indication
1,DB00001,For the treatment of heparin-induced thrombocytopenia
2,DB00002,"Cetuximab, used in combination with irinotecan, is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are refractory to irinotecan-based chemotherapy. Cetuximab administered as a single agent is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are intolerant to irinotecan-based chemotherapy."
3,DB00003,Used as adjunct therapy in the treatment of cystic fibrosis.
drug_iddrugbank_idindication
1DB00001For the treatment of heparin-induced thrombocytopenia
2DB00002Cetuximab, used in combination with irinotecan, is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are refractory to irinotecan-based chemotherapy. Cetuximab administered as a single agent is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are intolerant to irinotecan-based chemotherapy.
3DB00003Used as adjunct therapy in the treatment of cystic fibrosis.

Each row in the text_indications.csv file contains the text from the indication column of the pharmacologies.csv file for the given drug.

Relationships

Column Source
drugbank_id drugs.csv, drugbank_id column

Columns

Column Type Description
drugbank_id string
indication string

Structured Adverse Effects

structured_adverse_effects.csv

id,drug_id,region,admin,usage,event,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,268,US,high dose,,discontinuation,,,,,
fbc4d918-4570-4270-88a7-3a868c2d8000,1217,US,,second-line therapy,,female,,,,
fc0c88ec-cf1f-4f70-a61c-2d85af1e678c,8905,Canada,,monotherapy,,,32,year,87,year
iddrug_idregionadminusageeventsex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13268UShigh dosediscontinuation
fbc4d918-4570-4270-88a7-3a868c2d80001217USsecond-line therapyfemale
fc0c88ec-cf1f-4f70-a61c-2d85af1e678c8905Canadamonotherapy32year87year

Relationships

Column Source
drug_id drugs.csv

Columns

Structured adverse effects have the following columns:

Column Type Description
id string
drug_id int
region string The source region of the adverse effect.
admin string Type of administration for which the adverse effect applies. Example: “Multiple dose”.
usage string Specific usage of which the adverse effect applies. Example: “First-line therapy”.
event string Specific event that causes this adverse effect. Example: “discontinuation”.
sex_group string Sex group of patients to which the adverse effect applies. Possible values are null, “male”, “female”, or “all".
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the adverse effect.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient in which the adverse effect applies.
max_age max_age_amount, max_age_unit Maximum age of the patient in which the adverse effect applies.

adverse_effect_attributes.csv

adverse_effect_id,relationship,value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,age_group,unspecified
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,evidence_type,clinical_trial
bd23f9c6-92dc-4148-abe4-0ca508403588,route,oral
adverse_effect_idrelationshipvalue
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13age_groupunspecified
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13evidence_typeclinical_trial
bd23f9c6-92dc-4148-abe4-0ca508403588routeoral

Adverse effects have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented using the adverse_effect_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
adverse_effect_id structured_adverse_effects.csv

Columns

Column Type Description
adverse_effect_id string
relationship string
value string

Relationship Types

Several attributes are represented in the adverse_effect_attributes.csv file. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the adverse effect.
dose_form Dose form in which the adverse effect applies.
dose_strength Dose strength in which the adverse effect applies.
age_groups List of age groups to which this adverse effect applies.
excluded_age_groups List of age groups to which this adverse effect does not apply.

adverse_effect_conditions.csv

adverse_effect_id,condition_id,relationship
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,95034,effect
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,3364,patient_characteristic
bd23f9c6-92dc-4148-abe4-0ca508403588,29695,effect
adverse_effect_idcondition_idrelationship
2a5061d5-c8a6-4ee0-9403-1f1e267a0d1395034effect
2a5061d5-c8a6-4ee0-9403-1f1e267a0d133364patient_characteristic
bd23f9c6-92dc-4148-abe4-0ca50840358829695effect

Structured adverse effects can include relationships with numerous conditions. Each one of these condtion-adverse effect relationships is represented as a row in this table.

Relationships

Column Source
adverse_effect_id structured_adverse_effects.csv
condition_id conditions.csv

Columns

Column Type Description
adverse_effect_id string
condition_id int
relationship string Identifies the specific relationship between adverse effect and condition.

Relationship Types

Several condition-adverse effect relationships are represented in the adverse effect_conditions.csv file. The relationship column can take one of the following values:

Relationship Type Description
effect The adverse effect being described
patient_characteristic Characteristics of the patient population within which the effect was observed.
excluded_patient_characteristic Characteristics notably absent from the patient population within which the effect was observed.
with_therapy Additional therapies patients from the patient population were undergoing when the effect was observed.
associated_with Symptoms or conditions associated with the adverse effect.

adverse_effect_incidences.csv

adverse_effect_id,id,kind,name,percent,percent_descriptor,p_value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,78384ce4-5c7b-442a-bac5-80a68a77891d,placebo,"",4%,,
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,9f1934f7-0385-45e5-b9d6-882cd2671f0a,experimental,"",9%,,
bd23f9c6-92dc-4148-abe4-0ca508403588,b81c522d-188e-4b14-80a2-16e3696576d9,experimental,"",23%,,
adverse_effect_ididkindnamepercentpercent_descriptorp_value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d1378384ce4-5c7b-442a-bac5-80a68a77891dplacebo4%
2a5061d5-c8a6-4ee0-9403-1f1e267a0d139f1934f7-0385-45e5-b9d6-882cd2671f0aexperimental9%
bd23f9c6-92dc-4148-abe4-0ca508403588b81c522d-188e-4b14-80a2-16e3696576d9experimental23%

The prevalence of an adverse effect is stored in rows of the adverse_effect_incidences.csv file. Each of these describe the reported statistics for the prevalence of this effect among different groups, such as control, placebo, comparator, or experimental.

Relationships

Column Source
adverse_effect_id structured_adverse_effects.csv

Columns

Column Type Description
adverse_effect_id string
id string
kind string Affected group/arm: control, placebo, comparator or experimental.
name string Optional description of the incidence, e.g. the name of the comparator.
percent string Percentage of incidence.
percent_descriptor string Optional description of the percentage.
p_value string p-value of the evidence, if known.

Structured Contraindications

structured_contraindications.csv

id,drug_id,region,time_period,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit
4c043d5f-7b7f-466a-803e-4bcb8b543aff,1185,US,,female,,,,,
2e7a8d53-19eb-491c-bd47-3b57e80d1d47,977,US,,,35,year,,,
110f9bef-f825-4172-8644-96f53fd500ce,8878,Canada,last 6 months,,,,1,month,
iddrug_idregiontime_periodsex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
4c043d5f-7b7f-466a-803e-4bcb8b543aff1185USfemale
2e7a8d53-19eb-491c-bd47-3b57e80d1d47977US35year
110f9bef-f825-4172-8644-96f53fd500ce8878Canadalast 6 months1month

Each row in the structured_contraindications.csv file represents one contraindication.

Contraindications for a drug. Each contraindication describes a case in which the drug is contraindicated. Each field adds a criteria to the contraindication, and if all of these are fulfilled, the contraindication applies.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id string
drug_id int
region string The source region of the contraindication.
time_period string Specifies the timeline (ex. short-term), if necessary.
sex_group string Sex group of patients to which the contraindication applies. Possible values are null, “male”, “female”, or “all".
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the contraindication.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient in which the contraindication applies.
max_age max_age_amount, max_age_unit Maximum age of the patient in which the contraindication applies.

contraindication_attributes.csv

contraindication_id,relationship,value
cb794dad-5469-476b-a973-e8a4b5406b4b,hypersensitivity,false
895c34d3-eff8-4f17-b52c-470cf8e119a6,route,oral
72593769-41b2-459a-8cdc-0399bd676510,route,oral
contraindication_idrelationshipvalue
cb794dad-5469-476b-a973-e8a4b5406b4bhypersensitivityfalse
895c34d3-eff8-4f17-b52c-470cf8e119a6routeoral
72593769-41b2-459a-8cdc-0399bd676510routeoral

Contraindications have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented using the contraindication_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
contraindication_id structured_contraindications.csv

Columns

Column Type Description
contraindication_id string
relationship string
value string

Relationship Types

Several attributes are represented in the contraindication_attributes.csv file. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the contraindication.
dose_form Dose form in which the contraindication applies.
lab_value Patient measurements which cause contraindication to apply.
hypersensitivity Hypersensitivity which contraindicates the drug.
age_groups Age groups, at least one of which the patient must belong to in order for the contraindication to apply.
excluded_age_groups Age groups which the patient must not belong to in order for the contraindication to apply.

contraindication_conditions.csv

contraindication_id,condition_id,relationship
8242f76a-9613-4d99-85ab-20d7197b2e7c,45420,patient_condition
506cbad6-7f2f-4de6-b2a8-d7beef1bf9e0,108169,patient_condition
d8c6ddae-e305-4442-a9c0-39ce21457703,70791,patient_condition
contraindication_idcondition_idrelationship
8242f76a-9613-4d99-85ab-20d7197b2e7c45420patient_condition
506cbad6-7f2f-4de6-b2a8-d7beef1bf9e0108169patient_condition
d8c6ddae-e305-4442-a9c0-39ce2145770370791patient_condition

Structured contraindications can include relationships with numerous conditions. Each one of these condtion-contraindication relationships is represented as a row in this table.

Relationships

Column Source
contraindication_id structured_contraindications.csv
condition_id conditions.csv

Columns

Column Type Description
contraindication_id string
condition_id int
relationship string Identifies the specific relationship between contriandication and condition.

Relationship Types

Several condition-contraindication relationships are represented in the contraindication_conditions.csv file. The relationship column can take one of the following values:

Relationship Type Description
with_therapy A therapy the patient must be undergoing for the contraindication to apply.
patient_condition A condition the patient must have for the contraindication to apply.
patient_condition_associated_with Conditions with which the patient-condition is associated.

contraindication_drugs.csv

contraindication_id,drug_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,603,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,12,0

contraindication_iddrug_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f86031
64f1cc5e-f46e-4be5-b30b-c69350a24177120

Certain contraindications are specific to combinations of drugs, and this information is represented in the contraindication_drugs table. Each row represents one contraindication-drug relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the contraindication is specific to coadministration of the contraindication drug and the related drug.

Relationships

Column Source
contraindication_id structured_contraindications.csv
drug_id drugs.csv

Columns

Column Type Description
contraindication_id string
drug_id int
coadmin boolean Is the contraindication specific to coadministration with the drug.

contraindication_categories.csv

contraindication_id,category_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,53,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,84,0

contraindication_idcategory_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8531
64f1cc5e-f46e-4be5-b30b-c69350a24177840

Certain contraindications are specific to combinations of certain categories of drugs, and this information is represented in the contraindication_categories table. Each row represents one contraindication-category relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the contraindication is specific to coadministration of the contraindication drug and the related category.

Relationships

Column Source
contraindication_id structured_contraindications.csv
category_id categories.csv

Columns

Column Type Description
contraindication_id string
category_id int
coadmin boolean Is the contraindication specific to coadministration with the drug.

Structured BlackBox Warnings

structured_blackbox_warnings.csv

id,drug_id,kind,recommendation,management,administration,timeline,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit

de7add6d-f9ca-44c7-9cee-67631a8744f8,1050,warning,,,,,,,,,
64f1cc5e-f46e-4be5-b30b-c69350a24177,1048,warning,,,,,,,,,
bdffb792-4281-4884-a7ec-eb0cd147389f,2,warning,,,,,,,,,
iddrug_idkindrecommendationmanagementadministrationtimelinesex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
de7add6d-f9ca-44c7-9cee-67631a8744f81050warning
64f1cc5e-f46e-4be5-b30b-c69350a241771048warning
bdffb792-4281-4884-a7ec-eb0cd147389f2warning

Each row in the structured_blackbox_warnings.csv file represents a structuctured black box warning for a drug.

Structured data representing warnings from the black box section of drug labels. Contraindications may include specific criteria as to when they apply, as well as potential risks, contraindications, or adverse effects.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id string
drug_id int
kind string The type of black box warning
recommendation string Short description of the warning, expected action.
management string Directions for the health care practictioner to manage risk/adverse effects.
administration string Describes the administration of the drug in this warning.
timeline string Timeline of drug administration/usage.
sex_group string Sex group of the patient for which the warning applies.
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the black box warning.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient for which the warning applies
max_age max_age_amount, max_age_unit Maximum age of the patient for which the warning applies

blackbox_warning_attributes.csv

blackbox_warning_id,relationship,value
de7add6d-f9ca-44c7-9cee-67631a8744f8,route,Oral
de7add6d-f9ca-44c7-9cee-67631a8744f8,route,Intravenous
64f1cc5e-f46e-4be5-b30b-c69350a24177,age_group,seniors
blackbox_warning_idrelationshipvalue
de7add6d-f9ca-44c7-9cee-67631a8744f8routeOral
de7add6d-f9ca-44c7-9cee-67631a8744f8routeIntravenous
64f1cc5e-f46e-4be5-b30b-c69350a24177age_groupseniors

Black box warnings have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented using the blackbox_warning_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings.csv

Columns

Column Type Description
blackbox_warning_id string
relationship string Identifies the type of relationship
value string The string value of the attribute

Relationship Types

Several attributes are represented in the blackbox_warning_attributes.csv file. The relationship column can take one of the following values:

Relationship Type Description
route Drug routes for which this warning applies.
dose_form Dose forms to which this warning applies.
lab_value Relevant lab values for which this warning applies.
age_group Age groups to which this warning applies.
excluded_age_group Age groups to which this warning does not apply.

blackbox_warning_conditions.csv

blackbox_warning_id,condition_id,relationship

de7add6d-f9ca-44c7-9cee-67631a8744f8,27900,risk
64f1cc5e-f46e-4be5-b30b-c69350a24177,103964,risk
bdffb792-4281-4884-a7ec-eb0cd147389f,39711,risk
blackbox_warning_idcondition_idrelationship
de7add6d-f9ca-44c7-9cee-67631a8744f827900risk
64f1cc5e-f46e-4be5-b30b-c69350a24177103964risk
bdffb792-4281-4884-a7ec-eb0cd147389f39711risk

Structured black box warnings can include relationships with numerous conditions. Each one of these condtion-warning relationships is represented as a row in this table.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings.csv
condition_id conditions.csv

Columns

Column Type Description
blackbox_warning_id string
condition_id int
relationship string Identifies they type of relationship

Relationship Types

Several condition-warning relationships are represented in the blackbox_warning_conditions.csv file. The relationship column can take one of the following values:

Relationship Type Description
risk A serious adverse effect which may occur with the usage of the drug.
misuse Incorrect usage of the drug.
required_use The only approved/safe usage of the drug.
patient_characteristic Patient characteristics that cause warning to apply to the patient.
excluded_patient_characteristic Patient characteristics that exclude the patient from this warning.

blackbox_warning_drugs.csv

blackbox_warning_id,drug_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,603,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,12,0

blackbox_warning_iddrug_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f86031
64f1cc5e-f46e-4be5-b30b-c69350a24177120

Certain black box warnings are specific to combinations of drugs, and this information is represented in the blackbox_warning_drugs table. Each row represents one warning-drug relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the warning is specific to coadministration of the warning drug and the related drug.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings.csv
drug_id drugs.csv

Columns

Column Type Description
blackbox_warning_id string
drug_id int
coadmin boolean Is the warning specific to coadministration with the drug.

blackbox_warning_categories.csv

blackbox_warning_id,category_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,53,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,84,0

blackbox_warning_idcategory_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8531
64f1cc5e-f46e-4be5-b30b-c69350a24177840

Certain black box warnings are specific to combinations of certain categories of drugs, and this information is represented in the blackbox_warning_categories table. Each row represents one warning-category relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the warning is specific to coadministration of the warning drug and the related category.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings.csv
category_id categories.csv

Columns

Column Type Description
blackbox_warning_id string
category_id int
coadmin boolean Is the warning specific to coadministration with the drug.

Interactions

drug_interactions.csv

subject_drug_id,affected_drug_id,subject_drug_accession,affected_drug_accession,description
1,1323,DB00001,DB01323,The metabolism of Lepirudin can be increased when combined with St. John's Wort.
1,346,DB00001,DB00346,The serum concentration of Alfuzosin can be increased when it is combined with Lepirudin.
1,604,DB00001,DB00604,The serum concentration of Cisapride can be increased when it is combined with Lepirudin.
subject_drug_idaffected_drug_idsubject_drug_accessionaffected_drug_accessiondescription
11323DB00001DB01323The metabolism of Lepirudin can be increased when combined with St. John's Wort.
1346DB00001DB00346The serum concentration of Alfuzosin can be increased when it is combined with Lepirudin.
1604DB00001DB00604The serum concentration of Cisapride can be increased when it is combined with Lepirudin.

The drug_interactions.csv table ties pairs of drugs with a description of the interaction between them.

Relationships

Column Source
subject_drug_id drugs.csv
affected_drug_id drugs.csv

Columns

Column Type Description
subject_drug_id integer The drug which creates the interaction.
affected_drug_id integer The drug which is affected by the interaction.
subject_drug_accession string Subject drug accession number
affected_drug_accession string Affected drug accession number
description string Textual description of the physiological consequences of the drug interaction.

structured_drug_interactions.csv

The structured_drug_interactions.csv table ties pairs of drugs with a structured description of the interaction between them.

id,subject_drug_id,subject_drug_drugbank_id,subject_dosage,affected_drug_id,affected_drug_drugbank_id,affected_dosage,summary,severity,exceptions,management,interaction_effects,action,change,subject_category_id,affected_category_id,specificity,explanation,conditions
1,4951,DB04951,,1281,DB01281,,The risk or severity of adverse effects can be increased when Pirfenidone is combined with Abatacept.,2,,,,increase_adverse_effects,increase,2087,,0,,
2,4956,DB04956,,1281,DB01281,,The risk or severity of adverse effects can be increased when Afelimomab is combined with Abatacept.,2,,,,increase_adverse_effects,increase,2087,,0,,
3,5,DB00005,,1281,DB01281,,The risk or severity of adverse effects can be increased when Etanercept is combined with Abatacept.,2,,,,increase_adverse_effects,increase,2087,,0,,
idsubject_drug_idsubject_drug_drugbank_idsubject_dosageaffected_drug_idaffected_drug_drugbank_idaffected_dosagesummaryseverityexceptionsmanagementinteraction_effectsactionchangesubject_category_idaffected_category_idspecificityexplanationconditions
14951DB049511281DB01281The risk or severity of adverse effects can be increased when Pirfenidone is combined with Abatacept.2increase_adverse_effectsincrease20870
24956DB049561281DB01281The risk or severity of adverse effects can be increased when Afelimomab is combined with Abatacept.2increase_adverse_effectsincrease20870
35DB000051281DB01281The risk or severity of adverse effects can be increased when Etanercept is combined with Abatacept.2increase_adverse_effectsincrease20870

Relationships

Column Source
subject_drug_id drugs.csv
affected_drug_id drugs.csv
affected_category_id categories.csv
subject_category_id categories.csv

Columns

Column Type Description
id integer
subject_drug_id integer The drug which creates the interaction.
subject_drug_drugbank_id string Subject drug accession number.
subject_dosage string
affected_drug_id integer The drug which is affected by the interaction.
affected_drug_drugbank_id string Affected drug accession number.
affected_dosage string
summary string A short summary of the interaction and its effects.
severity integer (see below) The severity of this drug interaction; either minor, moderate, or major.
exceptions string
management string
interaction_effects string
action string The resulting effect of this interaction on the pharmacological activity of the drug.
change string
subject_category_id integer
affected_category_id integer
specificity integer
explanation string
conditions string

Severity Values

The severity column is an integer representation of the interaction severity. It can take one of the three values listed in the table below.

Value Description
0 minor
1 moderate
2 major

food_interactions.csv

Food that may interact with this drug.

The food_interactions.csv table provides a list of food-drug interaction descriptions.

id,drug_id,description
1393,6,"Dan shen, dong quai, evening primrose oil, gingko, policosanol, willow bark"
1401,6,Echinacea
1202,8,Recommended adequate hydration.
iddrug_iddescription
13936Dan shen, dong quai, evening primrose oil, gingko, policosanol, willow bark
14016Echinacea
12028Recommended adequate hydration.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
description string

Pathways

pathways.csv

smpdb_id,name,category
SMP00278,Lepirudin Action Pathway,drug_action
SMP00474,Cetuximab Action Pathway,drug_action
SMP00277,Bivalirudin Action Pathway,drug_action
smpdb_idnamecategory
SMP00278Lepirudin Action Pathwaydrug_action
SMP00474Cetuximab Action Pathwaydrug_action
SMP00277Bivalirudin Action Pathwaydrug_action

Metabolic, disease, and biological pathways that the drug is involved in, as identified by the Small Molecule Protein Database (SMPDB).

Columns

Column Type Description
smpdb_id string Small Molecule Pathway Database identifier for this pathway.
name string Pathway name.
category string Pathway category

pathway_enzymes.csv

smpdb_id,uniprot_id
SMP00278,P00734
SMP00278,P00748
SMP00278,P02452
smpdb_iduniprot_id
SMP00278P00734
SMP00278P00748
SMP00278P02452

Relationships

Column Source
smpdb_id pathways.csv
uniprot_id polypeptides.csv

Columns

Column Type Description
smpdb_id string Small Molecule Pathway Database identifier for this pathway.
uniprot_id string Universal Protein Resource (UniProt) identifiers for proteins involved in this pathway.

pathway_drugs.csv

smpdb_id,drug_id
SMP00278,1
SMP00278,1022
SMP00278,1373
smpdb_iddrug_id
SMP002781
SMP002781022
SMP002781373

Relationships

Column Source
smpdb_id pathways.csv
drug_id drugs.csv

Columns

Column Type Description
smpdb_id string
drug_id integer

Products

Product information is mainly available in two separate CSV files. The products.csv file contains product information, while the ingredients.csv file joins drugs and salts to products, along with dosage information.

In addition, more granular route and form information is available using the dosage_routes, dosage_forms, dosage_routes_products and dosage_forms_products tables.

products.csv

id,name,ndc_product_code,started_marketing_on,ended_marketing_on,dosage_form,strength_key,route,application_number,generic,otc,approved,country,dpd_id,mixture,approved_on,schedule,prescribable_name,ema_product_code,ema_ma_number
134,Pegasys,0004-0350,16-Oct-2002,,"injection, solution",4b4fec4449d2dda575e183679ed0a284,subcutaneous,BLA103964,0,0,1,US,,0,,,Pegasys 180 MCG in 1 ML Injection,,
135,Pegasys,0004-0357,29-Mar-2011,,"injection, solution",fe9136ca21d3da6f22ea667579f1ed21,subcutaneous,BLA103964,0,0,1,US,,0,,,Pegasys 180 MCG in 0.5 ML Prefilled Syringe,,
136,Pegasys,0004-0360,01-Nov-2011,,"injection, solution",93cb201b406d442048c3973b79b610d9,subcutaneous,BLA103964,0,0,1,US,,0,,,Pegasys 135 MCG in 0.5 ML Auto-Injector,,
idnamendc_product_codestarted_marketing_onended_marketing_ondosage_formstrength_keyrouteapplication_numbergenericotcapprovedcountrydpd_idmixtureapproved_onscheduleprescribable_nameema_product_codeema_ma_number
134Pegasys0004-035016-Oct-2002injection, solution4b4fec4449d2dda575e183679ed0a284subcutaneousBLA103964001US0Pegasys 180 MCG in 1 ML Injection
135Pegasys0004-035729-Mar-2011injection, solutionfe9136ca21d3da6f22ea667579f1ed21subcutaneousBLA103964001US0Pegasys 180 MCG in 0.5 ML Prefilled Syringe
136Pegasys0004-036001-Nov-2011injection, solution93cb201b406d442048c3973b79b610d9subcutaneousBLA103964001US0Pegasys 135 MCG in 0.5 ML Auto-Injector

Columns

Column Type Description
id integer
name string The proprietary name(s) provided by the manufacturer for any commercially available products containing this drug.
ndc_product_code string The National Drug Code (NDC) product code from the FDA National Drug Code directory.
started_marketing_on date The starting date for market approval.
ended_marketing_on date The ending date for market approval.
dosage_form string
strength_key string
route string The path by which the drug or product is taken into the body.
application_number string
generic string
otc string A list of Over The Counter (OTC) forms of the drug.
approved string Indicates whether this drug has been approved by the regulating government.
country string The country where this commercially available drug has been approved.
dpd_id string Drug Product Database (DPD) identification number from the Canadian Drug Product Database. Only present for drugs that are marketed in Canada.
mixture string
approved_on date
schedule string
prescribable_name string
ema_product_code string EMA product code from the European Medicines Agency Database. Only present for products that are authorised by central procedure for marketing in the European Union.
ema_ma_number string EMA marketing authorisation number from the European Medicines Agency Database. Only present for products that are authorised by central procedure for marketing in the European Union.

ingredients.csv

id,drug_id,salt_id,product_id,strength,strength_number,strength_unit

631866,1050,,87116,200 mg,200,mg
631870,7,11,87120,7.5 mg,7.5,mg
631907,675,,87154,10 mg,10,mg
iddrug_idsalt_idproduct_idstrengthstrength_numberstrength_unit
631866105087116200 mg200mg
631870711871207.5 mg7.5mg
6319076758715410 mg10mg

A list of commercially available products in Canada and the United States that contain the drug.

Relationships

Column Source
drug_id drugs.csv
salt_id salts.csv
product_id products.csv

Columns

Column Type Description
id int
drug_id int
salt_id int
product_id int
strength string The amount of active drug ingredient provided in the dosage.
strength_number string
strength_unit string

brands.csv

id,drug_id,name,company,score,source
26107,3,Viscozyme,Roche (Chile),good,
26304,5,Enbrel Sureclick,"",unknown,
25711,6,Angiox,"",unknown,
iddrug_idnamecompanyscoresource
261073ViscozymeRoche (Chile)good
263045Enbrel Sureclickunknown
257116Angioxunknown

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
name string
company string
score string
source string

dosage_forms.csv

id,name,short_name,definition
1,Aerosol,AER,"A product that is packaged under pressure and contains therapeutically active ingredients that are released upon activation of an appropriate valve system; it is intended for topical application to the skin as well as local application into the nose (nasal aerosols), mouth (lingual aerosols), or lungs (inhalation aerosols)."
2,"Aerosol, foam",AER FOAM,"A dosage form containing one or more active ingredients, surfactants, aqueous or nonaqueous liquids, and the propellants; if the propellant is in the internal (discontinuous) phase (i.e., of the oil-in-water type), a stable foam is discharged, and if the propellant is in the external (continuous) phase (i.e., of the water-in-oil type), a spray or a quick-breaking foam is discharged."
3,"Aerosol, metered",AER MET,A pressurized dosage form consisting of metered dose valves which allow for the delivery of a uniform quantity of spray upon each activation.
idnameshort_namedefinition
1AerosolAERA product that is packaged under pressure and contains therapeutically active ingredients that are released upon activation of an appropriate valve system; it is intended for topical application to the skin as well as local application into the nose (nasal aerosols), mouth (lingual aerosols), or lungs (inhalation aerosols).
2Aerosol, foamAER FOAMA dosage form containing one or more active ingredients, surfactants, aqueous or nonaqueous liquids, and the propellants; if the propellant is in the internal (discontinuous) phase (i.e., of the oil-in-water type), a stable foam is discharged, and if the propellant is in the external (continuous) phase (i.e., of the water-in-oil type), a spray or a quick-breaking foam is discharged.
3Aerosol, meteredAER META pressurized dosage form consisting of metered dose valves which allow for the delivery of a uniform quantity of spray upon each activation.

Dosage forms describe the physical forms a drug product can take.

Columns

Column Type Description
id int
name string
short_name string
definition string

dosage_forms_products.csv

product_id,dosage_form_id
292,154
293,154
294,154
product_iddosage_form_id
292154
293154
294154

Representation of the many-to-many relationship between products and dosage_forms.

Relationships

Column Source
product_id products.csv
dosage_form_id dosage_forms.csv

Columns

Column Type Description
product_id int Product ID
dosage_form_id int Dosage form ID

dosage_routes.csv

id,name,short_name,definition,effect_classification
1,Auricular (otic),OTIC,Administration to or by way of the ear.,Topical
2,Buccal,BUCCAL,"Administration directed toward the cheek, generally from within the mouth.",Enteral
3,Conjunctival,CONJUNC,"Administration to the conjunctiva, the delicate membrane that lines the eyelids and covers the exposed surface of the eyeball.",Topical
idnameshort_namedefinitioneffect_classification
1Auricular (otic)OTICAdministration to or by way of the ear.Topical
2BuccalBUCCALAdministration directed toward the cheek, generally from within the mouth.Enteral
3ConjunctivalCONJUNCAdministration to the conjunctiva, the delicate membrane that lines the eyelids and covers the exposed surface of the eyeball.Topical

Dosage routes describe the routes through which a drug product can be administered.

Columns

Column Type Description
id int
name string
short_name string
definition string
effect_classification string

dosage_routes_products.csv

Representation of the many-to-many relationship between products and dosage_routes.

product_id,dosage_route_id
292,84
293,84
294,84
product_iddosage_route_id
29284
29384
29484

Relationships

Column Source
product_id products.csv
dosage_route_id dosage_routes.csv

Columns

Column Type Description
product_id int Product ID
dosage_route_id int Dosage Route ID

Products Concepts

Product concepts descrbe a distinct group of features for one or more products. Product concepts create a vocabulary of drugs, products and brands, offering a hierarchical structure that enables easy navigation and the comparison of products.

product_concepts.csv

id,drugbank_id,title,level,standing,ingredient_key,exact_ingredient_key,brand,dosage_form,route,available_in_canada,available_in_us,available_in_eu
123046,DBPC0123046,Leuprolide 22.5 mg Intramuscular,3,0,7,,,,Intramuscular,1,0,0
76850,DBPC0076850,Prednisone 0.2 mg /2.01 Oral Tablet,4,0,635,,,Tablet,Oral,0,1,0
258155,DBPC0258155,Tamoxifen 10 mg /1.0 Oral [Tamone],4,0,675,,Tamone,,Oral,1,0,0
iddrugbank_idtitlelevelstandingingredient_keyexact_ingredient_keybranddosage_formrouteavailable_in_canadaavailable_in_usavailable_in_eu
123046DBPC0123046Leuprolide 22.5 mg Intramuscular307Intramuscular100
76850DBPC0076850Prednisone 0.2 mg /2.01 Oral Tablet40635TabletOral010
258155DBPC0258155Tamoxifen 10 mg /1.0 Oral [Tamone]40675TamoneOral100

Columns

Column Type Description
id int
drugbank_id string DrugBank id for the product concept.
title string
level int Level of the product concept in the hierarchy. 0 = root
standing int Indicates the level of connection this product concept has to products.
ingredient_key string Key representing the drug ingredients of this product concept.
exact_ingredient_key string Key representing the salt ingredients of this product concept.
brand string
dosage_form string
route string
available_in_canada boolean
available_in_us boolean
available_in_eu boolean

Standings

Standing Description
0 active
1 inactive
2 archived

product_concept_components.csv

product_concept_id,drug_id,salt_id,amount,per,units
123046,7,,22.5,1.0,mg
76850,635,,0.2,2.01,mg
258155,675,,10.0,1.0,mg
product_concept_iddrug_idsalt_idamountperunits
123046722.51.0mg
768506350.22.01mg
25815567510.01.0mg

Product concept components are analogous to product ingredients. They represent drug and salt ingredients, possibly with strength information.

Relationships

Column Source
product_concept_id product_concepts.csv
drug_id drugs.csv
salt_id salts.csv

Columns

Column Type Description
product_concept_id int
drug_id int
salt_id int
amount string Strength amount of this component.
per string Strength amount denominator of this component.
units string Strength units denominator of this component.

product_concept_components.csv

product_concept_id,drug_id,salt_id,amount,per,units
123046,7,,22.5,1.0,mg
76850,635,,0.2,2.01,mg
258155,675,,10.0,1.0,mg
product_concept_iddrug_idsalt_idamountperunits
123046722.51.0mg
768506350.22.01mg
25815567510.01.0mg

Product concept components are analogous to product ingredients. They represent drug and salt ingredients, possibly with strength information.

Relationships

Column Source
product_concept_id product_concepts.csv
drug_id drugs.csv
salt_id salts.csv

Columns

Column Type Description
product_concept_id int
drug_id int
salt_id int
amount string Strength amount of this component.
per string Strength amount denominator of this component.
units string Strength units denominator of this component.

product_concept_products.csv

product_concept_id,product_id
123046,89353
76850,45080
258155,100097
product_concept_idproduct_id
12304689353
7685045080
258155100097

Represents the many-to-many relationship between product concepts and products.

Relationships

Column Source
product_concept_id product_concepts.csv
product_id products.csv

Columns

Column Type Description
product_concept_id int
product_id int

product_concepts_rxcuis.csv

product_concept_id,rxcui,title
76850,312615,Prednisone 20 MG Oral Tablet
51453,312845,ropinirole 0.25 MG Oral Tablet
36739,562704,ropinirole 4 MG Oral Tablet
product_concept_idrxcuititle
76850312615Prednisone 20 MG Oral Tablet
51453312845ropinirole 0.25 MG Oral Tablet
36739562704ropinirole 4 MG Oral Tablet

Represents the many-to-many relationship between product concepts and RxNorm concepts.

Relationships

Column Source
product_concept_id product_concepts.csv

Columns

Column Type Description
product_concept_id int Product Concept ID
rxcui string RxNorm unique concept identifier
title string RxNorm concept title

product_concept_children.csv

parent_id,child_id
123044,123046
117320,123046
14049,76850
parent_idchild_id
123044123046
117320123046
1404976850

Represents the many-to-many relationship between product concepts. This relationship forms the basis of the product concept hierarchy. A child has many parents. For any parent and child pair, the child has all the same attributes as the parent, with one additional attribute being set. For instance, a child may add route information to the information provided by the parent.

Relationships

Column Source
parent_id product_concepts.csv
child_id product_concepts.csv

Columns

Column Type Description
parent_id int
child_id int

product_concept_revocations.csv

id,revoked_at,historical_data
184276,16-Feb-2018,"{""name"":""Glycine / L-Alanine / L-Arginine / L-Histidine / L-Isoleucine / L-Leucine / L-Lysine acetate / L-Methionine / L-Phenylalanine / L-Proline / L-Serine / L-Threonine / L-Tryptophan / L-Tyrosine / L-Valine / Magnesium acetate / Phosphoric acid / Potassium acetate / Sodium Chloride Intravenous Injection, solution"",""route"":""Intravenous"",""form"":""Injection, solution"",""rxnorm_ids"":[],""ingredients"":[{""drug"":{""name"":""L-Tryptophan"",""drugbank_id"":""DB00150""}},{""drug"":{""name"":""L-Threonine"",""drugbank_id"":""DB00156""}},{""drug"":{""name"":""L-Alanine"",""drugbank_id"":""DB00160""}},{""drug"":{""name"":""L-Valine"",""drugbank_id"":""DB00161""}},{""drug"":{""name"":""L-Isoleucine"",""drugbank_id"":""DB00167""}},{""drug"":{""name"":""L-Proline"",""drugbank_id"":""DB00172""}},{""drug"":{""name"":""Potassium"",""drugbank_id"":""DB01345""},""exact_ingredient"":{""name"":""Potassium acetate"",""drugbank_id"":""DBSALT001427""}},{""drug"":{""name"":""Magnesium"",""drugbank_id"":""DB01378""},""exact_ingredient"":{""name"":""Magnesium acetate"",""drugbank_id"":""DBSALT001426""}},{""drug"":{""name"":""Sodium Chloride"",""drugbank_id"":""DB09153""}},{""drug"":{""name"":""Phosphoric acid"",""drugbank_id"":""DB09394""}},{""drug"":{""name"":""Glycine"",""drugbank_id"":""DB00145""}},{""drug"":{""name"":""L-Leucine"",""drugbank_id"":""DB00149""}},{""drug"":{""name"":""L-Methionine"",""drugbank_id"":""DB00134""}},{""drug"":{""name"":""L-Tyrosine"",""drugbank_id"":""DB00135""}},{""drug"":{""name"":""L-Arginine"",""drugbank_id"":""DB00125""}},{""drug"":{""name"":""L-Serine"",""drugbank_id"":""DB00133""}},{""drug"":{""name"":""L-Phenylalanine"",""drugbank_id"":""DB00120""}},{""drug"":{""name"":""L-Lysine"",""drugbank_id"":""DB00123""},""exact_ingredient"":{""name"":""L-Lysine acetate"",""drugbank_id"":""DBSALT001763""}},{""drug"":{""name"":""L-Histidine"",""drugbank_id"":""DB00117""}}]}"
idrevoked_athistorical_data
18427616-Feb-2018{"name":"Glycine / L-Alanine / L-Arginine / L-Histidine / L-Isoleucine / L-Leucine / L-Lysine acetate / L-Methionine / L-Phenylalanine / L-Proline / L-Serine / L-Threonine / L-Tryptophan / L-Tyrosine / L-Valine / Magnesium acetate / Phosphoric acid / Potassium acetate / Sodium Chloride Intravenous Injection, solution","route":"Intravenous","form":"Injection, solution","rxnorm_ids":[],"ingredients":[{"drug":{"name":"L-Tryptophan","drugbank_id":"DB00150"}},{"drug":{"name":"L-Threonine","drugbank_id":"DB00156"}},{"drug":{"name":"L-Alanine","drugbank_id":"DB00160"}},{"drug":{"name":"L-Valine","drugbank_id":"DB00161"}},{"drug":{"name":"L-Isoleucine","drugbank_id":"DB00167"}},{"drug":{"name":"L-Proline","drugbank_id":"DB00172"}},{"drug":{"name":"Potassium","drugbank_id":"DB01345"},"exact_ingredient":{"name":"Potassium acetate","drugbank_id":"DBSALT001427"}},{"drug":{"name":"Magnesium","drugbank_id":"DB01378"},"exact_ingredient":{"name":"Magnesium acetate","drugbank_id":"DBSALT001426"}},{"drug":{"name":"Sodium Chloride","drugbank_id":"DB09153"}},{"drug":{"name":"Phosphoric acid","drugbank_id":"DB09394"}},{"drug":{"name":"Glycine","drugbank_id":"DB00145"}},{"drug":{"name":"L-Leucine","drugbank_id":"DB00149"}},{"drug":{"name":"L-Methionine","drugbank_id":"DB00134"}},{"drug":{"name":"L-Tyrosine","drugbank_id":"DB00135"}},{"drug":{"name":"L-Arginine","drugbank_id":"DB00125"}},{"drug":{"name":"L-Serine","drugbank_id":"DB00133"}},{"drug":{"name":"L-Phenylalanine","drugbank_id":"DB00120"}},{"drug":{"name":"L-Lysine","drugbank_id":"DB00123"},"exact_ingredient":{"name":"L-Lysine acetate","drugbank_id":"DBSALT001763"}},{"drug":{"name":"L-Histidine","drugbank_id":"DB00117"}}]}

Occasionally, a Drug or Salt is revoked from DrugBank. When this occurs, any Product Concept which incorporated the now-revoked ingredient must also be revoked. Certain situations in which Drugs or Salts are merged to correct or improve chemical structure information may also require a Product Concept to be revoked. When a Product Concept is revoked a snapshot is stored of its data, which may include ingredients which are also revoked. This rare event is a necessary part of ensuring that Product Concepts are meaningful and consistent.

Product Concept revocations inherit the accession numbers from the revoked Product Concept.

Columns

Column Type Description
id int
revoked_at date The date the product concept was revoked.
historical_data text Text object containing historical data in JSON format for the revocation.

product_concept_revocation_suggested_replacements.csv

revocation_id,concept_id
184276,3415
184828,21236
revocation_idconcept_id
1842763415
18482821236

This join table offers suggestions of current product concepts which could be used instead of a revoked product concept.

Relationships

Column Source
revocation_id product_concept_revocations.csv
concept_id product_concepts.csv

Columns

Column Type Description
revocation_id int
concept_id int

Reactions

reactions.csv

id,drug_id,direction,spontaneous,balanced_equation,sequence,reaction_type,activity,major
29,675,>,0,,1,N-demethylation,active,0
31,675,>,0,,1,hydoxylation,unknown,0
32,675,>,0,,1,N-oxidation,unknown,0
iddrug_iddirectionspontaneousbalanced_equationsequencereaction_typeactivitymajor
29675>01N-demethylationactive0
31675>01hydoxylationunknown0
32675>01N-oxidationunknown0

A sequential representation of the metabolic reactions that this drug molecule is involved in. Depending on available information, this may include metabolizing enzymes, reaction type, substrates, products, pharmacological activity of metabolites, and a structural representation of the biochemical reactions.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
direction string
spontaneous string
balanced_equation string
sequence integer Reactions are displayed within a numerical sequence.
reaction_type string
activity string
major string

reaction_elements.csv

id,type,element_type,element_id,reaction_id,stoichiometry,circulating
1613,LeftReactionElement,Drug,47,807,,unknown
1615,LeftReactionElement,Drug,47,808,,unknown
721,LeftReactionElement,Drug,91,361,,unknown
idtypeelement_typeelement_idreaction_idstoichiometrycirculating
1613LeftReactionElementDrug47807unknown
1615LeftReactionElementDrug47808unknown
721LeftReactionElementDrug91361unknown

The element_type and element_id columns combine to identify the element being referenced in each row. The element_type column indicates whether the element is a Drug or a Metabolite, and the element_id identifies the record in question.

Relationships

Column Source
element_id drugs.csv or metabolites.csv, depending on element_type column.

Columns

Column Type Description
id integer
type integer
element_type integer
element_id integer
reaction_id integer
stoichiometry integer
circulating integer

reaction_enzymes.csv

id,reaction_id,biodb_id,role,vmax,vmax_unit,km,km_unit,reaction_type
661,361,BE0002638,implied,,,4.0,μM,hydroxylation
496,251,BE0002433,implied,,,,,""
27,11,BE0002793,confirmed,,"",,"",4-hydroxylation
idreaction_idbiodb_idrolevmaxvmax_unitkmkm_unitreaction_type
661361BE0002638implied4.0μMhydroxylation
496251BE0002433implied
2711BE0002793confirmed4-hydroxylation

Relationships

Column Source
reaction_id reactions.csv
biodb_id bio_entities.csv

Columns

Column Type Description
id integer
reaction_id integer
biodb_id string
role string
vmax float
vmax_unit string
km float
km_unit string
reaction_type string

metabolites.csv

id,drugbank_id,name,description,cas_number,activity,moldb_smiles,moldb_formula,moldb_inchi,moldb_inchikey,moldb_average_mass,moldb_mono_mass
963,DBMET00963,Norendoxifen,,,unknown,"CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1",C24H25NO2,"InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-",YCQBLTPGQSYLHD-VHXPQNKSSA-N,359.4608,359.188529049
153,DBMET00153,Ibuprofen glucuronide,,,unknown,"CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[[email protected]@H]1O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]1O)C(O)=O",C19H26O8,"InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1",ABOLXXZAJIAUGR-JPMMFUSZSA-N,382.4049,382.162767808
154,DBMET00154,2-Hydroxyibuprofen,,,unknown,"CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1",C13H18O3,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)",UJHKVYPPCJBOSG-UHFFFAOYSA-N,222.2802,222.125594442
iddrugbank_idnamedescriptioncas_numberactivitymoldb_smilesmoldb_formulamoldb_inchimoldb_inchikeymoldb_average_massmoldb_mono_mass
963DBMET00963NorendoxifenunknownCC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1C24H25NO2InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-YCQBLTPGQSYLHD-VHXPQNKSSA-N359.4608359.188529049
153DBMET00153Ibuprofen glucuronideunknownCC(C)CC1=CC=C(C=C1)C(C)C(=O)O[[email protected]@H]1O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]1O)C(O)=OC19H26O8InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1ABOLXXZAJIAUGR-JPMMFUSZSA-N382.4049382.162767808
154DBMET001542-HydroxyibuprofenunknownCC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1C13H18O3InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)UJHKVYPPCJBOSG-UHFFFAOYSA-N222.2802222.125594442

Columns

Column Type Description
id integer
drugbank_id string
name string
description string
cas_number string
activity string
moldb_smiles string
moldb_formula string
moldb_inchi string IUPAC International Chemical Identifier (InChi) key identfier for the metabolite.
moldb_inchikey string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_average_mass string
moldb_mono_mass string

Salts

salts.csv

id,drug_id,drugbank_id,name,cas,moldb_smiles,moldb_formula,moldb_inchi,moldb_inchikey,moldb_average_mass,moldb_mono_mass
11,7,DBSALT000105,Leuprolide acetate,74381-53-6,CC(O)=O.[H][[email protected]@](CO)(N=C(O)[[email protected]]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[[email protected]]([H])(CC1=CN=CN1)N=C(O)[[email protected]]1([H])CCC(O)=N1)C(O)=N[[email protected]@]([H])(CC1=CC=C(O)C=C1)C(O)=N[[email protected]]([H])(CC(C)C)C(O)=N[[email protected]@]([H])(CC(C)C)C(O)=N[[email protected]@]([H])(CCCNC(N)=N)C(=O)N1CCC[[email protected]@]1([H])C(O)=NCC,C61H88N16O14,"InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1",RGLRXNKKBLIBQS-XNHQSDQCSA-N,1269.4502,1268.666591604
2083,7,DBSALT002051,Leuprolide Mesylate,944347-41-5,,,,,,
1456,10,DBSALT001439,Sermorelin acetate,,,,,,,
iddrug_iddrugbank_idnamecasmoldb_smilesmoldb_formulamoldb_inchimoldb_inchikeymoldb_average_massmoldb_mono_mass
117DBSALT000105Leuprolide acetate74381-53-6CC(O)=O.[H][[email protected]@](CO)(N=C(O)[[email protected]]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[[email protected]]([H])(CC1=CN=CN1)N=C(O)[[email protected]]1([H])CCC(O)=N1)C(O)=N[[email protected]@]([H])(CC1=CC=C(O)C=C1)C(O)=N[[email protected]]([H])(CC(C)C)C(O)=N[[email protected]@]([H])(CC(C)C)C(O)=N[[email protected]@]([H])(CCCNC(N)=N)C(=O)N1CCC[[email protected]@]1([H])C(O)=NCCC61H88N16O14InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1RGLRXNKKBLIBQS-XNHQSDQCSA-N1269.45021268.666591604
20837DBSALT002051Leuprolide Mesylate944347-41-5
145610DBSALT001439Sermorelin acetate

Available salt forms of the drug. Ions such as hydrochloride, sodium, and sulfate are often added to the drug molecule to increase solubility, dissolution, or absorption.

Relationships

Column Source
drug_id drugs.csv

Columns

Column Type Description
id integer
drug_id integer
drugbank_id string DrugBank identfiers of the available salt form(s).
name string Name of the available salt form(s).
cas string Chemical Abstracts Service (CAS) registry number assigned to the salt form(s) of the drug.
moldb_smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
moldb_formula string
moldb_inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_inchikey string IUPAC International Chemical Identifier (InChi) key identfier for the available salt form(s).
moldb_average_mass float Average molecular mass: the weighted average of the isotopic masses of the salt.
moldb_mono_mass float The mass of the most abundant isotope of the salt.

salt_synonyms.csv

id,salt_id,synonym
88,1765,Insulin zinc susp extended recombinant human
94,1765,Insulin zinc susp recombinant human
95,1765,Insulin zinc susp semisynthetic purified human
idsalt_idsynonym
881765Insulin zinc susp extended recombinant human
941765Insulin zinc susp recombinant human
951765Insulin zinc susp semisynthetic purified human

Relationships

Column Source
salt_id salts.csv

Columns

Column Type Description
id integer
salt_id integer
synonym string

salt_calculated_properties.csv

salt_id,iupac_name,iupac_traditional_name,smiles,logp,average_mass,mono_mass,formula,inchi,inchikey,polar_surface_area,refractivity,polarizability,rotatable_bond_count,acceptor_count,donor_count,pka_strongest_acidic,pka_strongest_basic,physiological_charge,number_of_rings,bioavailability,rule_of_five,ghose_filter,veber_rule,mddr_like_rule,alogps_logp,alogps_logs,alogps_solubility

391,4-[2-(dipropylamino)ethyl]-3H-indol-2-ol hydrochloride,requip hydrochloride,Cl.CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C1,1.11,296.836,296.165541139,C16H25ClN2O,"InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H",XDXHAEQXIBQUEZ-UHFFFAOYSA-N,35.83,82.18,31.32,7,3,1,6.64,10.28,1,2,1,1,1,1,0,3.24,-3.34,1.18e-01 g/l
178,"trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylate",nolvadex,[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,6.35,563.6381,563.251917165,C32H37NO8,"InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;",FQZYTYWMLGAPFJ-OQKDUQJOSA-N,12.47,128.43,44.23,13,2,0,,8.76,1,3,0,0,0,0,1,5.93,-5.56,1.02e-03 g/l
875,"bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acid",bis(abacavir); sulfuric acid,OS(O)(=O)=O.NC1=NC2=C(N=CN2[[email protected]@H]2C[[email protected]](CO)C=C2)C(NC2CC2)=N1.NC1=NC2=C(N=CN2[[email protected]@H]2C[[email protected]](CO)C=C2)C(NC2CC2)=N1,0.39,670.743,670.275797698,C28H38N12O6S,"InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1",WMHSRBZIJNQHKT-FFKFEZPRSA-N,101.88,82.62,30.43,8,6,3,15.41,2.19,0,8,1,0,0,0,1,0.61,-2.37,1.21e+00 g/l
salt_idiupac_nameiupac_traditional_namesmileslogpaverage_massmono_massformulainchiinchikeypolar_surface_arearefractivitypolarizabilityrotatable_bond_countacceptor_countdonor_countpka_strongest_acidicpka_strongest_basicphysiological_chargenumber_of_ringsbioavailabilityrule_of_fiveghose_filterveber_rulemddr_like_rulealogps_logpalogps_logsalogps_solubility
3914-[2-(dipropylamino)ethyl]-3H-indol-2-ol hydrochloriderequip hydrochlorideCl.CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C11.11296.836296.165541139C16H25ClN2OInChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1HXDXHAEQXIBQUEZ-UHFFFAOYSA-N35.8382.1831.327316.6410.2812111103.24-3.341.18e-01 g/l
178trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylatenolvadex[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C16.35563.6381563.251917165C32H37NO8InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;FQZYTYWMLGAPFJ-OQKDUQJOSA-N12.47128.4344.2313208.7613000015.93-5.561.02e-03 g/l
875bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acidbis(abacavir); sulfuric acidOS(O)(=O)=O.NC1=NC2=C(N=CN2[[email protected]@H]2C[[email protected]](CO)C=C2)C(NC2CC2)=N1.NC1=NC2=C(N=CN2[[email protected]@H]2C[[email protected]](CO)C=C2)C(NC2CC2)=N10.39670.743670.275797698C28H38N12O6SInChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1WMHSRBZIJNQHKT-FFKFEZPRSA-N101.8882.6230.4386315.412.1908100010.61-2.371.21e+00 g/l

Salt properties that have been predicted by ChemAxon or ALOGPS based on the inputed chemical structure.

Relationships

Column Source
salt_id salts.csv

Columns

Column Type Description
salt_id int
iupac_name string The predicted International Union of Pure and Applied Chemistry (IUPAC) nomenclature for the structure; predicted by ChemAxon.
iupac_traditional_name string The non-systematic (or common) name for the molecule, which is not recognized by any formal nomenclature system; imported from ChemAxon.
smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
average_mass string Average molecular mass: the weighted average of the isotopic masses of the salt.
mono_mass string The mass of the most abundant isotope of the salt.
formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
inchikey string IUPAC International Chemical Identifier (InChi) key identfier for the available salt form(s).
polar_surface_area string A descriptor, based on the polarized atoms of the molecule, that allows estimation of transport properties and of the passive molecular transport through membranes of the drug; predicted by ChemAxon.
refractivity string The predicted molar refractivity of the molecule, which is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions; predicted by ChemAxon.
polarizability string The predicted relative tendency of the electron cloud (charge distribution) of the molecule to be distorted by an external electric field; polarizability values predicted by ChemAxon.
rotatable_bond_count string The predicted number of rotatable bonds in the molecule; predicted by ChemAxon. Unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.
acceptor_count string A calculation of the sum of the hydrogen bond acceptor atoms. An acceptor atom always has a lone electron pair/lone electron pairs that is capable of establishing a H bond. Predicted by ChemAxon.
donor_count string A calculation of the sum of the atoms in the molecule which have hydrogen bond donor property. Predicted by ChemAxon.
pka_strongest_acidic string The strongest acidic pka value of the molecule; predicted by ChemAxon.
pka_strongest_basic string The strongest basic pka value of the molecule; predicted by ChemAxon.
physiological_charge string Charge of the molecule at physiological pH; predicted by ChemAxon.
number_of_rings string A calculation of the number of rings in the molecule; predicted by ChemAxon.
bioavailability string Fraction of administered dose that is predicted to reach the systemic circulation; predicted by ChemAxon.
rule_of_five string A reflection of the absorption or permeation of a molecule; considered “yes” when the molecular weight is under 500 g/mol, the value of logP is lower than 5, and the molecule has utmost 5 H-donor and 10 H-acceptor atoms; predicted by ChemAxon.
ghose_filter string A filter that defines drug-likeness constraints as follows: calculated log P is between -0.4 and 5.6, molecular weight is between 160 and 480, molar refractivity is between 40 and 130, and the total number of atoms is between 20 and 70. Imported from ChemAxon.
veber_rule string
mddr_like_rule string
alogps_logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
alogps_logs string The predicted solubility (LogS) of the molecule; predicted by ALOGPS.
alogps_solubility string The predicted aqueous solubility of the molecule, provided in mg/mL; predicted by ALOGPS.

Targets / Enzymes / Carriers / Transporters

Protein targets of drug action, enzymes that are inhibited/induced or involved in metabolism, and carrier or transporter proteins involved in movement of the drug across biological membranes.

bonds.csv

id,type,drug_id,biodb_id,pdb_id,position,pharmacological_action,antagonist,agonist,substrate,inhibitor,inducer,other_action,inducer_strength,inhibitor_strength,induction_clinically_sig,inhibition_clinically_sig
1,TargetBond,1,BE0000048,,,yes,0,0,0,0,0,inhibitor,unknown,unknown,0,0
2,TargetBond,2,BE0000767,,1,yes,1,0,0,0,0,"",unknown,unknown,0,0
8430,TargetBond,2,BE0000901,,2,unknown,0,0,0,0,0,"",unknown,unknown,0,0
idtypedrug_idbiodb_idpdb_idpositionpharmacological_actionantagonistagonistsubstrateinhibitorinducerother_actioninducer_strengthinhibitor_strengthinduction_clinically_siginhibition_clinically_sig
1TargetBond1BE0000048yes00000inhibitorunknownunknown00
2TargetBond2BE00007671yes10000unknownunknown00
8430TargetBond2BE00009012unknown00000unknownunknown00

Relationships

Column Source
drug_id drugs.csv
biodb_id bio_entities.csv

Columns

Column Type Description
id integer
type string
drug_id integer
biodb_id string
pdb_id string
position integer
pharmacological_action string Whether the pharmacological action of the drug is due to this taget interaction.
antagonist string
agonist string
substrate string
inhibitor string
inducer string
other_action string
inducer_strength string Whether the strength of enzyme induction is strong or unknown. Only applies to enzymes.
inhibitor_strength string Whether the strength of enzyme inhibition is strong, moderate, or unknown. Only applies to enzymes.
induction_clinically_sig string
inhibition_clinically_sig string

polypeptides.csv

Descriptions of identified polypeptide targets, enzymes, carriers, or transporters.

uniprot_id,pdb_ids,genbank_protein_id,amino_acid_sequence,gene_sequence
O75015,1E4J; 1E4K; 1FNL; 1T83; 1T89,31322,">lcl|BSEQ0010635|Low affinity immunoglobulin gamma Fc region receptor III-B nMWQLLLPTALLLLVSAGMRTEDLPKAVVFLEPQWYSVLEKDSVTLKCQGAYSPEDNSTQW ...",">lcl|BSEQ0010636|Low affinity immunoglobulin gamma Fc region receptor III-B (FCGR3B) ATGTGGCAGCTGCTCCTCCCAACTGCTCTGCTACTTCTAGTTTCAGCTGGCATGCGGACT ..."
uniprot_idpdb_idsgenbank_protein_idamino_acid_sequencegene_sequence
O750151E4J; 1E4K; 1FNL; 1T83; 1T8931322>lcl|BSEQ0010635|Low affinity immunoglobulin gamma Fc region receptor III-B nMWQLLLPTALLLLVSAGMRTEDLPKAVVFLEPQWYSVLEKDSVTLKCQGAYSPEDNSTQW ...>lcl|BSEQ0010636|Low affinity immunoglobulin gamma Fc region receptor III-B (FCGR3B) ATGTGGCAGCTGCTCCTCCCAACTGCTCTGCTACTTCTAGTTTCAGCTGGCATGCGGACT ...

Columns

Column Type Description
uniprot_id string Universal Protein Resource (UniProt) identifier.
pdb_ids string The Protein Data Bank (PDB) identifier.
genbank_protein_id string The GenBank protein identifier.
amino_acid_sequence string The amino acid sequence of the polypeptide.
gene_sequence string The sequence of the associated gene.

bio_entities.csv

biodb_id,name,kind,organism
BE0000048,Prothrombin,protein,Human
BE0000767,Epidermal growth factor receptor,protein,Human
BE0000901,Low affinity immunoglobulin gamma Fc region receptor III-B,protein,Human
biodb_idnamekindorganism
BE0000048ProthrombinproteinHuman
BE0000767Epidermal growth factor receptorproteinHuman
BE0000901Low affinity immunoglobulin gamma Fc region receptor III-BproteinHuman

Columns

Column Type Description
biodb_id string
name string Bio entity name
kind string
organism string Organism that the protein comes from.

bio_entity_components.csv

biodb_id,component_type,component_id
BE0000048,Polypeptide,P00734
BE0000767,Polypeptide,P00533
BE0000901,Polypeptide,O75015
biodb_idcomponent_typecomponent_id
BE0000048PolypeptideP00734
BE0000767PolypeptideP00533
BE0000901PolypeptideO75015

Relationships

Column Source
biodb_id bio_entities.csv

Columns

Column Type Description
biodb_id string
component_type string
component_id string

Clinical Trials

clinical_trials.csv

identifier,title,official_title,status,purpose,expanded_access,why_stopped,start_date,end_date,end_date_kind
NCT00000913,A Study to Compare Two Anti-HIV Combination Therapies Each Containing Saquinavir in HIV-Positive Children,A Randomized Trial of Two Saquinavir-Containing Combination Treatment Regimens in Children With HIV Infection,completed,treatment,0,,,01-Apr-2001,actual
NCT00002141,A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89,A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89,completed,treatment,0,,01-Jul-1994,,
NCT00000924,A Study to Compare Two Different Anti-HIV Drug Regimens,"A Phase II Randomized, Multicenter Protocol Evaluating Two Antiretroviral Regimens Containing Combinations of Protease Inhibitors, NRTIs, and an NNRTI",completed,treatment,0,,,01-Jun-2001,actual
NCT00000865,The Safety and Effects of 1592U89 Used Alone or in Combination With Other Anti-HIV Drugs in HIV-Infected Infants and Children,A Phase I Safety and Pharmacokinetic Study of 1592U89 Alone and In Combination With Other Antiretroviral Agents in Infants and Children With HIV Infection,completed,treatment,0,,,01-Apr-1998,actual
identifiertitleofficial_titlestatuspurposeexpanded_accesswhy_stoppedstart_dateend_dateend_date_kind
NCT00000913A Study to Compare Two Anti-HIV Combination Therapies Each Containing Saquinavir in HIV-Positive ChildrenA Randomized Trial of Two Saquinavir-Containing Combination Treatment Regimens in Children With HIV Infectioncompletedtreatment001-Apr-2001actual
NCT00002141A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89completedtreatment001-Jul-1994
NCT00000924A Study to Compare Two Different Anti-HIV Drug RegimensA Phase II Randomized, Multicenter Protocol Evaluating Two Antiretroviral Regimens Containing Combinations of Protease Inhibitors, NRTIs, and an NNRTIcompletedtreatment001-Jun-2001actual
NCT00000865The Safety and Effects of 1592U89 Used Alone or in Combination With Other Anti-HIV Drugs in HIV-Infected Infants and ChildrenA Phase I Safety and Pharmacokinetic Study of 1592U89 Alone and In Combination With Other Antiretroviral Agents in Infants and Children With HIV Infectioncompletedtreatment001-Apr-1998actual

Columns

Column Type Description
identifier string clinicaltrials.gov identifier
title string Clinical Trial title, usually similar to the official title but less detailed.
official_title string Official clinicaltrials.gov title
status string Denotes the stage/progress of the trial.
purpose string Denotes the goal of the trial,eg: treatment.
expanded_access boolean
why_stopped string
start_date date When the trial started or will start
end_date date When the trial ended or is expected to end
end_date_kind string

clinical_trial_phases.csv

trial_id,phase
NCT00000913,2
NCT00002141,1
NCT00000924,2
NCT00000865,1
trial_idphase
NCT000009132
NCT000021411
NCT000009242
NCT000008651

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
trial_id string
phase string

clinical_trial_countries.csv

trial_id,country
NCT00000913,Puerto Rico
NCT00000913,United States
NCT00002141,United States
NCT00000924,Puerto Rico
trial_idcountry
NCT00000913Puerto Rico
NCT00000913United States
NCT00002141United States
NCT00000924Puerto Rico

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
trial_id string
country string

clinical_trial_ids.csv

id,trial_id,identifier,kind
0,NCT00000913,NCT00000913,primary
1,NCT00000913,Reverse Transcriptase Inhibitors,obsolete
2,NCT00002141,NCT00002141,primary
3,NCT00000924,NCT00000924,primary
idtrial_ididentifierkind
0NCT00000913NCT00000913primary
1NCT00000913Reverse Transcriptase Inhibitorsobsolete
2NCT00002141NCT00002141primary
3NCT00000924NCT00000924primary

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id integer row identifier
trial_id string
identifer string
kind string

kind can be one of the following values:

clinical_trial_arm_groups.csv

id,trial_id,kind,label,description
935e1722-3249-4184-88dd-99f04b65a10f,NCT00003857,active_comparator,Observation +/- tamoxifen for 5 years,Observation +/- tamoxifen 20 mg per day for 5 years
03afd4e3-9155-475f-bdc8-7521c2186af7,NCT00003857,experimental,Radiation therapy +/- tamoxifen for 5 years,Radiation therapy to the whole breast +/- tamoxifen 20 mg per day for 5 years
1998a1b8-8908-4ea6-94fa-a7220584fd81,NCT00002529,experimental,AC followed by toremifene,AC for 4 cycles followed by toremifene to 5 years from randomization.
9c6bba36-ea30-4906-b024-4871d0547c44,NCT00002529,experimental,Toremifene alone,Toremifene alone for 5 years.
idtrial_idkindlabeldescription
935e1722-3249-4184-88dd-99f04b65a10fNCT00003857active_comparatorObservation +/- tamoxifen for 5 yearsObservation +/- tamoxifen 20 mg per day for 5 years
03afd4e3-9155-475f-bdc8-7521c2186af7NCT00003857experimentalRadiation therapy +/- tamoxifen for 5 yearsRadiation therapy to the whole breast +/- tamoxifen 20 mg per day for 5 years
1998a1b8-8908-4ea6-94fa-a7220584fd81NCT00002529experimentalAC followed by toremifeneAC for 4 cycles followed by toremifene to 5 years from randomization.
9c6bba36-ea30-4906-b024-4871d0547c44NCT00002529experimentalToremifene aloneToremifene alone for 5 years.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id integer row identifier
trial_id string
kind string Kind denotes what role this group has in the study design, for instance, a group can be the control, the experimental group, or the active comparator group.
label string Each arm group has a unique label which identifies the group. This label is referenced by interventions.
description text Description of the group or the interventions applied to the participants in this arm group.

clinical_trial_conditions.csv

trial_id,condition_id
NCT00000913,4613
NCT00002141,4613
NCT00000924,4613
NCT00000865,4613
trial_idcondition_id
NCT000009134613
NCT000021414613
NCT000009244613
NCT000008654613

Relationships

Column Source
trial_id clincal_trials
condition_id conditions

clinical_trial_interventions.csv

id,trial_id,kind,title,description
0d81916d-9978-4f96-b729-f9b55d060f14,NCT00000913,drug,Ritonavir,
9de36d01-e512-4f67-ae6f-9dee5cd80016,NCT00000913,drug,Nelfinavir mesylate,
276864d7-184b-4ece-a1f2-5765e9e130b7,NCT00000913,drug,Saquinavir,
5e6b7292-285f-460f-8d9c-7cdd00eae73e,NCT00002141,drug,Abacavir sulfate,
idtrial_idkindtitledescription
0d81916d-9978-4f96-b729-f9b55d060f14NCT00000913drugRitonavir
9de36d01-e512-4f67-ae6f-9dee5cd80016NCT00000913drugNelfinavir mesylate
276864d7-184b-4ece-a1f2-5765e9e130b7NCT00000913drugSaquinavir
5e6b7292-285f-460f-8d9c-7cdd00eae73eNCT00002141drugAbacavir sulfate

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id uuid row identifier
trial_id string trial identifier
kind string kind of intervention (eg: drug)
description text Description of the intervention

clinical_trial_interventions_names.csv

id,intervention_id,name
0,81ba7bf7-c2ad-42e5-a9d2-58c20847cd68,Casodex
1,81ba7bf7-c2ad-42e5-a9d2-58c20847cd68,Bicalutamide
2,78b77f53-2f56-4fd5-9161-0e74bc57f86d,Goserelin
3,78b77f53-2f56-4fd5-9161-0e74bc57f86d,Zoladex
idintervention_idname
081ba7bf7-c2ad-42e5-a9d2-58c20847cd68Casodex
181ba7bf7-c2ad-42e5-a9d2-58c20847cd68Bicalutamide
278b77f53-2f56-4fd5-9161-0e74bc57f86dGoserelin
378b77f53-2f56-4fd5-9161-0e74bc57f86dZoladex

Relationships

Column Source
intervention_id interventions

Columns

Column Type Description
id integer row id
intervention_id uuid
name string other intervention names supplied by the researchers

clinical_trial_interventions_drugs.csv

id,intervention_id,drug_id
0,0d81916d-9978-4f96-b729-f9b55d060f14,503
1,5e6b7292-285f-460f-8d9c-7cdd00eae73e,1048
2,00713473-9624-45c9-8132-6b8d8130c841,503
3,180e78cd-a92e-4f18-ad55-f0de8f82dbdd,1048
idintervention_iddrug_id
00d81916d-9978-4f96-b729-f9b55d060f14503
15e6b7292-285f-460f-8d9c-7cdd00eae73e1048
200713473-9624-45c9-8132-6b8d8130c841503
3180e78cd-a92e-4f18-ad55-f0de8f82dbdd1048

Relationships

Column Source
intervention_id clinical_trial_interventions
drug_id drugs

clinical_trial_interventions_products.csv

id,intervention_id,product_id
0,5e6b7292-285f-460f-8d9c-7cdd00eae73e,38656
1,180e78cd-a92e-4f18-ad55-f0de8f82dbdd,38656
2,3add5b2c-f2cd-4f6a-b74a-6da4fb05e7e2,23045
3,dc1824a6-49e1-47e8-bfbd-fb5036e89a66,38656
idintervention_idproduct_id
05e6b7292-285f-460f-8d9c-7cdd00eae73e38656
1180e78cd-a92e-4f18-ad55-f0de8f82dbdd38656
23add5b2c-f2cd-4f6a-b74a-6da4fb05e7e223045
3dc1824a6-49e1-47e8-bfbd-fb5036e89a6638656

Relationships

Column Source
intervention_id clinical_trial_interventions
product_id products

clinical_trial_sponsors.csv

id,trial_id,title,agency_class,lead_sponsor
0,NCT00000913,National Institute of Allergy and Infectious Diseases (NIAID),nih,1
1,NCT00002141,Burroughs Wellcome,industry,1
2,NCT00000924,Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD),nih,0
3,NCT00000924,National Institute of Allergy and Infectious Diseases (NIAID),nih,1
idtrial_idtitleagency_classlead_sponsor
0NCT00000913National Institute of Allergy and Infectious Diseases (NIAID)nih1
1NCT00002141Burroughs Wellcomeindustry1
2NCT00000924Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD)nih0
3NCT00000924National Institute of Allergy and Infectious Diseases (NIAID)nih1

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id integer row id
trial_id string clinical trial id
agency_class string category of agency
lead_sponsor boolean true if this is the lead sponsor of the trial

clinical_trial_browse_interventions.csv

id,trial_id,title,drug_id
0,NCT00000913,Saquinavir,
1,NCT00000913,Nelfinavir,
2,NCT00000913,Ritonavir,503
3,NCT00002141,Abacavir,
idtrial_idtitledrug_id
0NCT00000913Saquinavir
1NCT00000913Nelfinavir
2NCT00000913Ritonavir503
3NCT00002141Abacavir

Each row in this table describes a potential drug intervention that was studied in this trial. These interventions are extracted algorithmically from clinical trial descriptions by clinicaltrials.gov. Each browse intervention is potentially matched to a DrugBank condition, indicated by the presence of a drug_id value.

Relationships

Column Source
trial_id clinical_trials
drug_id drugs

Columns

Column Type Description
id integer row id
trial_id string trial id
title string intervention title
drug_id optional int matched drug

clinical_trial_browse_conditions.csv

id,trial_id,title,condition_id
0,NCT00000913,Infection,720
1,NCT00000913,Acquired Immunodeficiency Syndrome,4614
2,NCT00000913,HIV Infections,4613
3,NCT00002141,HIV Infections,4613
idtrial_idtitlecondition_id
0NCT00000913Infection720
1NCT00000913Acquired Immunodeficiency Syndrome4614
2NCT00000913HIV Infections4613
3NCT00002141HIV Infections4613

Each row in this table describes a potential condition that was studied in this trial. These conditions are extracted algorithmically from clinical trial descriptions by clinicaltrials.gov. Each browse condition is potentially matched to a DrugBank condition, indicated by the presence of a condition_id value.

Relationships

Column Source
trial_id clinical_trials
condition_id conditions

Columns

Column Type Description
id integer row id
trial_id string clinical trial id
title string condition title
condition_id optional integer matched condition id