Compile Data Set for Download or QSAR

Found 220 hits with Last Name = 'kwon' and Initial = 'yd'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50246899 ((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Yonsei University College of Medicine Curated by ChEMBL					Assay Description Inhibition of PSMA (unknown origin)				Bioorg Med Chem Lett 28: 572-576 (2018) Article DOI: 10.1016/j.bmcl.2018.01.047 BindingDB Entry DOI: 10.7270/Q2RN3BGJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288943 (CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.113	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50454862 (CHEMBL4211875) Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S(O)(=O)=O |r,c:9| Show InChI InChI=1S/C74H96N10O30S4/c1-6-83-53-29-24-44-46(38-42(115(103,104)105)40-55(44)117(109,110)111)64(53)73(2,3)57(83)20-9-7-10-21-58-74(4,5)65-47-39-43(116(106,107)108)41-56(118(112,113)114)45(47)25-30-54(65)84(58)37-16-8-11-22-59(85)76-36-17-23-61(87)78-48(66(92)77-35-15-13-19-50(68(95)96)80-72(102)82-52(70(99)100)28-33-63(90)91)26-31-60(86)75-34-14-12-18-49(67(93)94)79-71(101)81-51(69(97)98)27-32-62(88)89/h7,9-10,20-21,24-25,29-30,38-41,48-52H,6,8,11-19,22-23,26-28,31-37H2,1-5H3,(H17-,75,76,77,78,79,80,81,82,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114)/t48-,49-,50-,51-,52-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Yonsei University College of Medicine Curated by ChEMBL					Assay Description Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxi...				Bioorg Med Chem Lett 28: 572-576 (2018) Article DOI: 10.1016/j.bmcl.2018.01.047 BindingDB Entry DOI: 10.7270/Q2RN3BGJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288941 ((3S,4aS,8aS)-2-((2R,3S)-2-Hydroxy-3-{(R)-2-[2-(5-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O Show InChI InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-22-27-15-10-11-16-28(27)24-46(33)25-35(48)32(21-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)23-31-29-17-12-18-34(47)30(29)19-20-42-31/h7-9,12-14,17-20,27-28,32-33,35,37,47-48H,10-11,15-16,21-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,28+,32-,33-,35+,37+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	0.151	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288942 (CHEMBL154692 | {(R)-1-[(1S,2R)-1-Benzyl-3-((3S,4aS...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O Show InChI InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	0.162	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288939 (CHEMBL345187 | Quinoline-2-carboxylic acid {(R)-1-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O Show InChI InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50454861 (CHEMBL4206989) Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCN(CC(=O)Nc3ccc(cc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CC(=O)Nc3ccc(cc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S(O)(=O)=O |r,c:9| Show InChI InChI=1S/C86H104N12O31S4/c1-6-97-64-35-31-56-58(44-54(130(118,119)120)46-66(56)132(124,125)126)75(64)85(2,3)68(97)20-9-7-10-21-69-86(4,5)76-59-45-55(131(121,122)123)47-67(133(127,128)129)57(59)32-36-65(76)98(69)43-16-8-11-22-70(99)87-41-17-42-96(48-71(100)90-52-27-23-50(24-28-52)77(106)88-39-14-12-18-60(79(108)109)92-83(116)94-62(81(112)113)33-37-73(102)103)49-72(101)91-53-29-25-51(26-30-53)78(107)89-40-15-13-19-61(80(110)111)93-84(117)95-63(82(114)115)34-38-74(104)105/h7,9-10,20-21,23-32,35-36,44-47,60-63H,6,8,11-19,22,33-34,37-43,48-49H2,1-5H3,(H18-,87,88,89,90,91,92,93,94,95,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/t60-,61-,62-,63-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Yonsei University College of Medicine Curated by ChEMBL					Assay Description Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxi...				Bioorg Med Chem Lett 28: 572-576 (2018) Article DOI: 10.1016/j.bmcl.2018.01.047 BindingDB Entry DOI: 10.7270/Q2RN3BGJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	0.452	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM9294 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...) Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,29+,32-,33-,34+,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50454860 (CHEMBL4202635) Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S(O)(=O)=O |r,c:9| Show InChI InChI=1S/C57H70N6O21S4/c1-6-62-42-24-21-36-38(30-34(85(73,74)75)32-44(36)87(79,80)81)51(42)56(2,3)46(62)17-9-7-10-18-47-57(4,5)52-39-31-35(86(76,77)78)33-45(88(82,83)84)37(39)22-25-43(52)63(47)29-14-8-11-19-48(64)59-28-15-20-49(65)58-27-13-12-16-40(53(68)69)60-55(72)61-41(54(70)71)23-26-50(66)67/h7,9-10,17-18,21-22,24-25,30-33,40-41H,6,8,11-16,19-20,23,26-29H2,1-5H3,(H10-,58,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/t40-,41-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Yonsei University College of Medicine Curated by ChEMBL					Assay Description Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxi...				Bioorg Med Chem Lett 28: 572-576 (2018) Article DOI: 10.1016/j.bmcl.2018.01.047 BindingDB Entry DOI: 10.7270/Q2RN3BGJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288940 (CHEMBL154416 | Quinoline-2-carboxylic acid {(R)-1-...) Show SMILES CSC(C)(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C40H55N5O4S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)50-6)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against P2 site in HIV protease.				Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG transfected in HEK293 cells assessed as reduction in channel current at -80 mV holding potential by whole-cell patch clamp me...				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG transfected in HEK293 cells assessed as reduction in channel current at -80 mV holding potential by whole-cell patch clamp me...				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Envelope glycoprotein gp160 (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50333307 (CHEMBL1645291 | N1-(4-chloro-3-fluorophenyl)-N2-(2...) Show SMILES Fc1cc(NC(=O)C(=O)NCc2ccccc2CN2CCOCC2)ccc1Cl Show InChI InChI=1S/C20H21ClFN3O3/c21-17-6-5-16(11-18(17)22)24-20(27)19(26)23-12-14-3-1-2-4-15(14)13-25-7-9-28-10-8-25/h1-6,11H,7-10,12-13H2,(H,23,26)(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bryn Mawr College Curated by ChEMBL					Assay Description Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs				Bioorg Med Chem 19: 91-101 (2011) Article DOI: 10.1016/j.bmc.2010.11.049 BindingDB Entry DOI: 10.7270/Q25H7GHH
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG transfected in HEK293 cells assessed as reduction in channel current at -80 mV holding potential by whole-cell patch clamp me...				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50237125 (CHEMBL4075766) Show SMILES Cc1ccc(cc1F)-c1ccc([nH]1)C(=O)NC(CN)c1ncc(CO)s1 Show InChI InChI=1S/C18H19FN4O2S/c1-10-2-3-11(6-13(10)19)14-4-5-15(22-14)17(25)23-16(7-20)18-21-8-12(9-24)26-18/h2-6,8,16,22,24H,7,9,20H2,1H3,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using testosterone as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using testosterone as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP3A4 using testosterone as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2D6 using bufuralol as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2D6 using bufuralol as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2D6 using bufuralol as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C19 using mephenytoin as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C19 using mephenytoin as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C19 using mephenytoin as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C8 using paclitaxel as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50558880 (CHEMBL4533529) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1ccc(c(F)c1)C(F)(F)F)c1nc(CO)cs1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C8 using paclitaxel as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2C8 using paclitaxel as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50558881 (CHEMBL4761836) Show SMILES NC[C@H](NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1nc(CO)cs1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human liver microsome CYP2B6 using bupropion as substrate incubated for 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2018.04.062 BindingDB Entry DOI: 10.7270/Q2183B73
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50237224 (CHEMBL4083672) Show SMILES NCC(NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1ncc(CO)s1 Show InChI InChI=1S/C17H15ClF2N4O2S/c18-15-10(19)3-8(4-11(15)20)12-1-2-13(23-12)16(26)24-14(5-21)17-22-6-9(7-25)27-17/h1-4,6,14,23,25H,5,7,21H2,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50236717 (CHEMBL4096918) Show SMILES Cc1nc(sc1CO)C(NC(=O)c1ccc([nH]1)-c1ccc(Cl)cc1)C1CCCCN1 Show InChI InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50237224 (CHEMBL4083672) Show SMILES NCC(NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1ncc(CO)s1 Show InChI InChI=1S/C17H15ClF2N4O2S/c18-15-10(19)3-8(4-11(15)20)12-1-2-13(23-12)16(26)24-14(5-21)17-22-6-9(7-25)27-17/h1-4,6,14,23,25H,5,7,21H2,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50236759 (BMS-626529 | Temsavir) Show SMILES COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12 Show InChI InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50237125 (CHEMBL4075766) Show SMILES Cc1ccc(cc1F)-c1ccc([nH]1)C(=O)NC(CN)c1ncc(CO)s1 Show InChI InChI=1S/C18H19FN4O2S/c1-10-2-3-11(6-13(10)19)14-4-5-15(22-14)17(25)23-16(7-20)18-21-8-12(9-24)26-18/h2-6,8,16,22,24H,7,9,20H2,1H3,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236717 (CHEMBL4096918) Show SMILES Cc1nc(sc1CO)C(NC(=O)c1ccc([nH]1)-c1ccc(Cl)cc1)C1CCCCN1 Show InChI InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50237125 (CHEMBL4075766) Show SMILES Cc1ccc(cc1F)-c1ccc([nH]1)C(=O)NC(CN)c1ncc(CO)s1 Show InChI InChI=1S/C18H19FN4O2S/c1-10-2-3-11(6-13(10)19)14-4-5-15(22-14)17(25)23-16(7-20)18-21-8-12(9-24)26-18/h2-6,8,16,22,24H,7,9,20H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50237125 (CHEMBL4075766) Show SMILES Cc1ccc(cc1F)-c1ccc([nH]1)C(=O)NC(CN)c1ncc(CO)s1 Show InChI InChI=1S/C18H19FN4O2S/c1-10-2-3-11(6-13(10)19)14-4-5-15(22-14)17(25)23-16(7-20)18-21-8-12(9-24)26-18/h2-6,8,16,22,24H,7,9,20H2,1H3,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50236717 (CHEMBL4096918) Show SMILES Cc1nc(sc1CO)C(NC(=O)c1ccc([nH]1)-c1ccc(Cl)cc1)C1CCCCN1 Show InChI InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50237224 (CHEMBL4083672) Show SMILES NCC(NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1ncc(CO)s1 Show InChI InChI=1S/C17H15ClF2N4O2S/c18-15-10(19)3-8(4-11(15)20)12-1-2-13(23-12)16(26)24-14(5-21)17-22-6-9(7-25)27-17/h1-4,6,14,23,25H,5,7,21H2,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50237224 (CHEMBL4083672) Show SMILES NCC(NC(=O)c1ccc([nH]1)-c1cc(F)c(Cl)c(F)c1)c1ncc(CO)s1 Show InChI InChI=1S/C17H15ClF2N4O2S/c18-15-10(19)3-8(4-11(15)20)12-1-2-13(23-12)16(26)24-14(5-21)17-22-6-9(7-25)27-17/h1-4,6,14,23,25H,5,7,21H2,(H,24,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50236717 (CHEMBL4096918) Show SMILES Cc1nc(sc1CO)C(NC(=O)c1ccc([nH]1)-c1ccc(Cl)cc1)C1CCCCN1 Show InChI InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lindsey F. Kimball Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 3124-3153 (2017) Article DOI: 10.1021/acs.jmedchem.7b00179 BindingDB Entry DOI: 10.7270/Q2XD13Z9
					More data for this Ligand-Target Pair

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