examples/drug_target_data_sample.csv

Unnamed: 0,DRUG_NAME,STRUCT_ID,TARGET_NAME,TARGET_CLASS,ACCESSION,GENE,SWISSPROT,ACT_VALUE,ACT_UNIT,ACT_TYPE,ACT_COMMENT,ACT_SOURCE,RELATION,MOA,MOA_SOURCE,ACT_SOURCE_URL,MOA_SOURCE_URL,ACTION_TYPE,TDL,ORGANISM,SMILES,InChI,InChIKey,INN
9737,phencyclidine,2121,Acetylcholine receptor subunit alpha,Ion channel,P02710,CHRNA1,ACHA_TORCA,6.66,,IC50,Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method,CHEMBL,=,,,,,,,Torpedo californica,C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",JTJMJGYZQZDUJJ-UHFFFAOYSA-N,phencyclidine
12934,triazolam,2729,GABA A receptor alpha-3/beta-2/gamma-2,Ion channel,P18507|P34903|P47870,GABRG2|GABRA3|GABRB2,GBRG2_HUMAN|GBRA3_HUMAN|GBRB2_HUMAN,8.876,,Ki,,WOMBAT-PK,=,1.0,CHEMBL,,https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL646,POSITIVE ALLOSTERIC MODULATOR,Tclin|Tclin|Tclin|Tclin|Tclin|Tclin|Tclin|Tclin|Tclin,Homo sapiens,CC1=NN=C2CN=C(C3=CC(Cl)=CC=C3N12)C1=C(Cl)C=CC=C1,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",JOFWLTCLBGQGBO-UHFFFAOYSA-N,triazolam
15266,gentian violet,4138,D(2) dopamine receptor,GPCR,P14416,DRD2,DRD2_HUMAN,5.975,,Ki,DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone),DRUG MATRIX,=,,,,,,Tclin,Homo sapiens,CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C,"InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1",LGLFFNDHMLKUMI-UHFFFAOYSA-N,gentian violet
6488,ipratropium,1475,Muscarinic acetylcholine receptor M1,GPCR,P11229,CHRM1,ACM1_HUMAN,9.31,,Ki,,WOMBAT-PK,=,,,,,,Tclin,Homo sapiens,CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21?",OEXHQOGQTVQTAT-BHIXFJMTSA-N,ipratropium
17453,deoxycholic acid,4988,G-protein coupled bile acid receptor 1,GPCR,Q8TDU6,GPBAR1,GPBAR_HUMAN,6.2,,EC50,,IUPHAR,=,,,,,AGONIST,Tchem,Homo sapiens,C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",KXGVEGMKQFWNSR-LLQZFEROSA-N,deoxycholic acid