Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'velazquez' and Initial = 'f'   

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
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27031 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...) Show SMILES CC(C)(C)[C@@H](CN1CCC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r| Show InChI InChI=1S/C39H64N6O6/c1-9-20-40-34(49)32(47)26-17-15-13-11-10-12-14-16-18-27(35(50)45-23-25-30(39(25,7)8)31(45)33(48)41-26)42-36(51)43-28(37(2,3)4)24-44-21-19-38(5,6)22-29(44)46/h9,25-28,30-31H,1,10-24H2,2-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25-,26-,27-,28+,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27016 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C34H54N6O7S2/c1-33(2,3)24(20-39(6)49(46,47)25-17-14-18-48-25)38-32(45)37-23-16-13-11-9-7-8-10-12-15-22(28(41)29(35)42)36-30(43)27-26-21(34(26,4)5)19-40(27)31(23)44/h14,17-18,21-24,26-27H,7-13,15-16,19-20H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23-,24+,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	-50.5	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27028 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r| Show InChI InChI=1S/C39H62N6O7/c1-9-19-40-34(50)32(48)25-17-15-13-11-10-12-14-16-18-26(35(51)45-22-24-30(39(24,7)8)31(45)33(49)41-25)42-36(52)43-27(37(2,3)4)23-44-28(46)20-38(5,6)21-29(44)47/h9,24-27,30-31H,1,10-23H2,2-8H3,(H,40,50)(H,41,49)(H2,42,43,52)/t24-,25-,26-,27+,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27015 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(C)(=O)=O |r| Show InChI InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22+,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3	-49.5	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27023 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(C)(=O)=O |r| Show InChI InChI=1S/C34H58N6O7S/c1-9-19-35-30(43)28(41)23-17-15-13-11-10-12-14-16-18-24(31(44)40-20-22-26(34(22,5)6)27(40)29(42)36-23)37-32(45)38-25(33(2,3)4)21-39(7)48(8,46)47/h9,22-27H,1,10-21H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25+,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27030 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...) Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r,TLB:15:14:10.11:13,THB:8:7:10.11:13,5:6:10.11:13| Show InChI InChI=1S/C39H60N6O7/c1-7-19-40-33(48)31(46)26-15-13-11-9-8-10-12-14-16-27(36(51)44-21-25-29(39(25,5)6)30(44)32(47)41-26)42-37(52)43-28(38(2,3)4)22-45-34(49)23-17-18-24(20-23)35(45)50/h7,23-30H,1,8-22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23?,24?,25-,26-,27-,28+,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27029 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-(...) Show SMILES CN1CC(=O)N(C[C@@H](NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)C(=O)C1 |r| Show InChI InChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27020 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C37H58N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h8,16,19,21,24-27,29-30H,1,9-15,17-18,20,22-23H2,2-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5	-48.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27000 (ketoamide derived macrocyclic inhibitor, 24 | tert...) Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC\C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1 |r,t:20| Show InChI InChI=1S/C40H58N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h8-9,14-16,19-20,26-28,30-32H,10-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t26-,27-,28-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5	-48.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27002 (2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...) Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1 |r| Show InChI InChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	-47.7	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27001 (ketoamide derived macrocyclic inhibitor, 25 | tert...) Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1 |r| Show InChI InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	-47.7	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27022 (2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...) Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(=O)NCC=C |r| Show InChI InChI=1S/C37H57N5O6/c1-4-21-38-34(46)32(44)26-17-13-8-6-5-7-9-14-18-27(35(47)42-22-25-28(37(25,2)3)30(42)33(45)39-26)40-36(48)41-29(31(43)24-19-20-24)23-15-11-10-12-16-23/h4,23-30H,1,5-22H2,2-3H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27024 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C38H59N7O7S/c1-8-21-40-34(48)32(46)26-18-14-12-10-9-11-13-15-19-27(35(49)45-23-25-30(38(25,5)6)31(45)33(47)41-26)42-36(50)43-28(37(2,3)4)24-44(7)53(51,52)29-20-16-17-22-39-29/h8,16-17,20,22,25-28,30-31H,1,9-15,18-19,21,23-24H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26-,27-,28+,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27025 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(1,1-dioxo-2H,...) Show SMILES CC(C)(C)[C@@H](CN1Cc2sccc2S1(=O)=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r| Show InChI InChI=1S/C37H56N6O7S2/c1-7-18-38-33(46)31(44)24-15-13-11-9-8-10-12-14-16-25(34(47)43-20-23-29(37(23,5)6)30(43)32(45)39-24)40-35(48)41-28(36(2,3)4)22-42-21-26-27(17-19-51-26)52(42,49)50/h7,17,19,23-25,28-30H,1,8-16,18,20-22H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24-,25-,28+,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27017 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...) Show SMILES CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C |r| Show InChI InChI=1S/C36H58N6O7S2/c1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27/h16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25-,26+,28-,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	10	-46.4	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27013 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-...) Show SMILES CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(=O)C1CC1 |r| Show InChI InChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	11	-46.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27014 (2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...) Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(N)=O |r| Show InChI InChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	11	-46.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27026 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[(dimethylsulf...) Show SMILES CN(C)S(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C |r| Show InChI InChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24-,25-,26+,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27018 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...) Show SMILES CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C |r| Show InChI InChI=1S/C37H60N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h16,19,21,24-27,29-30H,8-15,17-18,20,22-23H2,1-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	14	-45.6	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27027 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(1,3-dioxo-2,3...) Show SMILES CC(C)(C)[C@@H](CN1C(=O)c2ccccc2C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r| Show InChI InChI=1S/C40H56N6O7/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53)/t26-,27-,28-,29+,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27021 (2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-...) Show SMILES CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(=O)C1CC1 |r| Show InChI InChI=1S/C34H53N5O6/c1-6-18-35-31(43)29(41)23-14-12-10-8-7-9-11-13-15-24(37-33(45)38-26(20(2)3)28(40)21-16-17-21)32(44)39-19-22-25(34(22,4)5)27(39)30(42)36-23/h6,20-27H,1,7-19H2,2-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27019 (N-(cyclopropylmethyl)-2-[(3S,13S,16S,17R,19S)-3-({...) Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC1CC1)C(C)(C)C)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C38H60N6O7S2/c1-37(2,3)28(23-43(6)53(50,51)29-17-14-20-52-29)42-36(49)41-27-16-13-11-9-7-8-10-12-15-26(32(45)34(47)39-21-24-18-19-24)40-33(46)31-30-25(38(30,4)5)22-44(31)35(27)48/h14,17,20,24-28,30-31H,7-13,15-16,18-19,21-23H2,1-6H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26-,27-,28+,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	21	-44.6	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27012 (ketoamide derived macrocyclic inhibitor, 36 | tert...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O |r| Show InChI InChI=1S/C27H44N4O6/c1-26(2,3)37-25(36)30-18-14-12-10-8-6-7-9-11-13-17(21(32)22(28)33)29-23(34)20-19-16(27(19,4)5)15-31(20)24(18)35/h16-20H,6-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18-,19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	30	-43.7	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27007 (2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-{[(1-meth...) Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCCC[C@H](NC(=O)NC1(C)CCCCC1)C3=O)C(=O)C(N)=O |r| Show InChI InChI=1S/C31H51N5O5/c1-30(2)20-19-36-24(23(20)30)27(39)33-21(25(37)26(32)38)15-11-8-6-4-5-7-9-12-16-22(28(36)40)34-29(41)35-31(3)17-13-10-14-18-31/h20-24H,4-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20-,21-,22-,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	36	-43.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27011 (ketoamide derived macrocyclic inhibitor, 35 | tert...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O |r| Show InChI InChI=1S/C26H42N4O6/c1-25(2,3)36-24(35)29-17-13-11-9-7-6-8-10-12-16(20(31)21(27)32)28-22(33)19-18-15(26(18,4)5)14-30(19)23(17)34/h15-19H,6-14H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	36	-43.2	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27008 (ketoamide derived macrocyclic inhibitor, 32 | tert...) Show SMILES CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C |r| Show InChI InChI=1S/C34H57N5O7/c1-32(2,3)26(30(44)46-33(4,5)6)38-31(45)37-22-18-16-14-12-10-9-11-13-15-17-21(25(40)27(35)41)36-28(42)24-23-20(34(23,7)8)19-39(24)29(22)43/h20-24,26H,9-19H2,1-8H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21-,22-,23-,24-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	37	-43.1	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27006 (2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...) Show SMILES CC(C)(C)NC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O |r| Show InChI InChI=1S/C28H47N5O5/c1-27(2,3)32-26(38)31-19-15-13-11-9-7-6-8-10-12-14-18(22(34)23(29)35)30-24(36)21-20-17(28(20,4)5)16-33(21)25(19)37/h17-21H,6-16H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18-,19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	59	-42.0	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27005 (ketoamide derived macrocyclic inhibitor, 29 | tert...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O |r| Show InChI InChI=1S/C28H46N4O6/c1-27(2,3)38-26(37)31-19-15-13-11-9-7-6-8-10-12-14-18(22(33)23(29)34)30-24(35)21-20-17(28(20,4)5)16-32(21)25(19)36/h17-21H,6-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18-,19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	59	-42.0	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27003 (ketoamide derived macrocyclic inhibitor, 27 | tert...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C37H55N5O7/c1-36(2,3)49-35(48)41-27-20-16-11-9-7-6-8-10-15-19-26(40-32(45)30-29-25(37(29,4)5)23-42(30)34(27)47)31(44)33(46)39-22-28(43)38-21-24-17-13-12-14-18-24/h12-14,17-18,25-27,29-30H,6-11,15-16,19-23H2,1-5H3,(H,38,43)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	89	-40.9	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27010 (ketoamide derived macrocyclic inhibitor, 34 | tert...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O |r| Show InChI InChI=1S/C25H40N4O6/c1-24(2,3)35-23(34)28-16-12-10-8-6-7-9-11-15(19(30)20(26)31)27-21(32)18-17-14(25(17,4)5)13-29(18)22(16)33/h14-18H,6-13H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)/t14-,15-,16-,17-,18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	210	-38.8	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27009 (ketoamide derived inhibitor, 33 | tert-butyl N-[(2...) Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCC=C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCCCC=C)C(=O)C(N)=O)C2(C)C |r| Show InChI InChI=1S/C30H48N4O6/c1-8-10-12-14-16-20(24(35)25(31)36)32-26(37)23-22-19(30(22,6)7)18-34(23)27(38)21(17-15-13-11-9-2)33-28(39)40-29(3,4)5/h8-9,19-23H,1-2,10-18H2,3-7H3,(H2,31,36)(H,32,37)(H,33,39)/t19-,20-,21-,22-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	250	-38.3	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM27004 (ketoamide derived macrocyclic inhibitor, 28 | tert...) Show SMILES CC(C)(C)NC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C |r| Show InChI InChI=1S/C32H54N4O6/c1-30(2,3)35-27(39)25(37)21-17-15-13-11-9-10-12-14-16-18-22(34-29(41)42-31(4,5)6)28(40)36-19-20-23(32(20,7)8)24(36)26(38)33-21/h20-24H,9-19H2,1-8H3,(H,33,38)(H,34,41)(H,35,39)/t20-,21-,22-,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	-30.3	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				J Med Chem 52: 336-46 (2009) Article DOI: 10.1021/jm800940u BindingDB Entry DOI: 10.7270/Q2639N17
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C9 preincubated prior to substrate addition				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2D6 co-incubated with substrate				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C9 co-incubated with substrate				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C19 co-incubated with substrate				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 co-incubated with substrate				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C19 preincubated prior to substrate addition				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 preincubated prior to substrate addition				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50379197 (CHEMBL2011266) Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)| Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2D6 preincubated prior to substrate addition				J Med Chem 55: 754-65 (2012) Article DOI: 10.1021/jm201258k BindingDB Entry DOI: 10.7270/Q2V125SV
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes measured after concurrent incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50207061 (CHEMBL3980898) Show SMILES CO[C@H]1C[C@@H](C1)Oc1cc(F)c(F)c(n1)-c1ccc2O[C@@H](CCC(O)=O)CCc2c1 |r,wU:4.6,wD:20.22,2.1,(19.4,-3.02,;19.4,-4.56,;20.74,-5.33,;21.14,-6.82,;22.62,-6.41,;22.23,-4.93,;23.96,-7.18,;25.29,-6.4,;25.28,-4.85,;26.62,-4.08,;26.62,-2.54,;27.95,-4.85,;29.29,-4.08,;27.95,-6.39,;26.62,-7.16,;29.28,-7.16,;29.28,-8.71,;30.61,-9.48,;31.94,-8.71,;33.28,-9.49,;34.63,-8.72,;35.96,-9.49,;37.3,-8.72,;38.63,-9.5,;38.63,-11.04,;39.97,-8.73,;34.63,-7.16,;33.28,-6.38,;31.94,-7.16,;30.61,-6.39,)| Show InChI InChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15-,16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of Nav1.5 (unknown origin)				ACS Med Chem Lett 8: 96-101 (2017) Article DOI: 10.1021/acsmedchemlett.6b00394 BindingDB Entry DOI: 10.7270/Q2R213CP
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Homo sapiens (Human))	BDBM50207061 (CHEMBL3980898) Show SMILES CO[C@H]1C[C@@H](C1)Oc1cc(F)c(F)c(n1)-c1ccc2O[C@@H](CCC(O)=O)CCc2c1 |r,wU:4.6,wD:20.22,2.1,(19.4,-3.02,;19.4,-4.56,;20.74,-5.33,;21.14,-6.82,;22.62,-6.41,;22.23,-4.93,;23.96,-7.18,;25.29,-6.4,;25.28,-4.85,;26.62,-4.08,;26.62,-2.54,;27.95,-4.85,;29.29,-4.08,;27.95,-6.39,;26.62,-7.16,;29.28,-7.16,;29.28,-8.71,;30.61,-9.48,;31.94,-8.71,;33.28,-9.49,;34.63,-8.72,;35.96,-9.49,;37.3,-8.72,;38.63,-9.5,;38.63,-11.04,;39.97,-8.73,;34.63,-7.16,;33.28,-6.38,;31.94,-7.16,;30.61,-6.39,)| Show InChI InChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15-,16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of Cav1.2 (unknown origin)				ACS Med Chem Lett 8: 96-101 (2017) Article DOI: 10.1021/acsmedchemlett.6b00394 BindingDB Entry DOI: 10.7270/Q2R213CP
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes measured after compound pre-incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50207061 (CHEMBL3980898) Show SMILES CO[C@H]1C[C@@H](C1)Oc1cc(F)c(F)c(n1)-c1ccc2O[C@@H](CCC(O)=O)CCc2c1 |r,wU:4.6,wD:20.22,2.1,(19.4,-3.02,;19.4,-4.56,;20.74,-5.33,;21.14,-6.82,;22.62,-6.41,;22.23,-4.93,;23.96,-7.18,;25.29,-6.4,;25.28,-4.85,;26.62,-4.08,;26.62,-2.54,;27.95,-4.85,;29.29,-4.08,;27.95,-6.39,;26.62,-7.16,;29.28,-7.16,;29.28,-8.71,;30.61,-9.48,;31.94,-8.71,;33.28,-9.49,;34.63,-8.72,;35.96,-9.49,;37.3,-8.72,;38.63,-9.5,;38.63,-11.04,;39.97,-8.73,;34.63,-7.16,;33.28,-6.38,;31.94,-7.16,;30.61,-6.39,)| Show InChI InChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15-,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				ACS Med Chem Lett 8: 96-101 (2017) Article DOI: 10.1021/acsmedchemlett.6b00394 BindingDB Entry DOI: 10.7270/Q2R213CP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50207061 (CHEMBL3980898) Show SMILES CO[C@H]1C[C@@H](C1)Oc1cc(F)c(F)c(n1)-c1ccc2O[C@@H](CCC(O)=O)CCc2c1 |r,wU:4.6,wD:20.22,2.1,(19.4,-3.02,;19.4,-4.56,;20.74,-5.33,;21.14,-6.82,;22.62,-6.41,;22.23,-4.93,;23.96,-7.18,;25.29,-6.4,;25.28,-4.85,;26.62,-4.08,;26.62,-2.54,;27.95,-4.85,;29.29,-4.08,;27.95,-6.39,;26.62,-7.16,;29.28,-7.16,;29.28,-8.71,;30.61,-9.48,;31.94,-8.71,;33.28,-9.49,;34.63,-8.72,;35.96,-9.49,;37.3,-8.72,;38.63,-9.5,;38.63,-11.04,;39.97,-8.73,;34.63,-7.16,;33.28,-6.38,;31.94,-7.16,;30.61,-6.39,)| Show InChI InChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15-,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				ACS Med Chem Lett 8: 96-101 (2017) Article DOI: 10.1021/acsmedchemlett.6b00394 BindingDB Entry DOI: 10.7270/Q2R213CP
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes measured after concurrent incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes measured after concurrent incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2CJ in human liver microsomes measured after concurrent incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair
Cytochrome P450 2D4 (Rattus norvegicus)	BDBM50444436 (CHEMBL3092124) Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)| Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rat CYP2D4 measured after concurrent incubation				Bioorg Med Chem Lett 23: 6585-7 (2013) Article DOI: 10.1016/j.bmcl.2013.10.060 BindingDB Entry DOI: 10.7270/Q2GF0W06
					More data for this Ligand-Target Pair

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