Compile Data Set for Download or QSAR

Found 66 hits Enz. Inhib. hit(s) with all data for entry = 50002456   

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/Non-structural protein 4A (Hepatitis C virus)	BDBM50458698 (CHEMBL4203709) Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4(C)CC4)Oc3nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C39H52N6O9S/c1-7-23-20-39(23,35(48)44-55(50,51)38(5)15-16-38)43-32(46)29-19-25-21-45(29)34(47)31(37(2,3)4)42-36(49)54-30-17-22(30)11-9-8-10-12-27-33(53-25)41-28-18-24(52-6)13-14-26(28)40-27/h7,13-14,18,22-23,25,29-31H,1,8-12,15-17,19-21H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,25-,29+,30-,31-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458698 (CHEMBL4203709) Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4(C)CC4)Oc3nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C39H52N6O9S/c1-7-23-20-39(23,35(48)44-55(50,51)38(5)15-16-38)43-32(46)29-19-25-21-45(29)34(47)31(37(2,3)4)42-36(49)54-30-17-22(30)11-9-8-10-12-27-33(53-25)41-28-18-24(52-6)13-14-26(28)40-27/h7,13-14,18,22-23,25,29-31H,1,8-12,15-17,19-21H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,25-,29+,30-,31-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM103841 (5172-mcP1P3) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC\C=C/[C@@H]1C[C@]1(NC2=O)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C |r,c:31| Show InChI InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t22-,24-,28+,30+,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458703 (CHEMBL4210043) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C34H45ClN6O9S/c1-9-18-16-34(18,30(44)40-51(46,47)21-11-12-21)39-27(42)24-15-20(49-28-26(35)36-22-13-10-19(48-8)14-23(22)37-28)17-41(24)29(43)25(32(2,3)4)38-31(45)50-33(5,6)7/h9-10,13-14,18,20-21,24-25H,1,11-12,15-17H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t18-,20-,24+,25-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM103841 (5172-mcP1P3) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC\C=C/[C@@H]1C[C@]1(NC2=O)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C |r,c:31| Show InChI InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t22-,24-,28+,30+,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458705 (CHEMBL4208020) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C35H47ClN6O9S/c1-10-19-17-35(19,30(45)41-52(47,48)34(8)13-14-34)40-27(43)24-16-21(50-28-26(36)37-22-12-11-20(49-9)15-23(22)38-28)18-42(24)29(44)25(32(2,3)4)39-31(46)51-33(5,6)7/h10-12,15,19,21,24-25H,1,13-14,16-18H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t19-,21-,24+,25-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458701 (CHEMBL4218289) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C35H45ClN6O9S/c1-6-19-17-35(19,32(45)41-52(47,48)23-12-13-23)40-29(43)26-16-22(50-30-28(36)37-24-14-11-21(49-5)15-25(24)38-30)18-42(26)31(44)27(34(2,3)4)39-33(46)51-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26-27H,1,7-10,12-13,16-18H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t19-,22-,26+,27-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458710 (CHEMBL4210850) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C36H47ClN6O9S/c1-7-20-18-36(20,32(46)42-53(48,49)35(5)14-15-35)41-29(44)26-17-23(51-30-28(37)38-24-13-12-22(50-6)16-25(24)39-30)19-43(26)31(45)27(34(2,3)4)40-33(47)52-21-10-8-9-11-21/h7,12-13,16,20-21,23,26-27H,1,8-11,14-15,17-19H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t20-,23-,26+,27-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458701 (CHEMBL4218289) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C35H45ClN6O9S/c1-6-19-17-35(19,32(45)41-52(47,48)23-12-13-23)40-29(43)26-16-22(50-30-28(36)37-24-14-11-21(49-5)15-25(24)38-30)18-42(26)31(44)27(34(2,3)4)39-33(46)51-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26-27H,1,7-10,12-13,16-18H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t19-,22-,26+,27-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458710 (CHEMBL4210850) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C36H47ClN6O9S/c1-7-20-18-36(20,32(46)42-53(48,49)35(5)14-15-35)41-29(44)26-17-23(51-30-28(37)38-24-13-12-22(50-6)16-25(24)39-30)19-43(26)31(45)27(34(2,3)4)40-33(47)52-21-10-8-9-11-21/h7,12-13,16,20-21,23,26-27H,1,8-11,14-15,17-19H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t20-,23-,26+,27-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458705 (CHEMBL4208020) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C35H47ClN6O9S/c1-10-19-17-35(19,30(45)41-52(47,48)34(8)13-14-34)40-27(43)24-16-21(50-28-26(36)37-22-12-11-20(49-9)15-23(22)38-28)18-42(24)29(44)25(32(2,3)4)39-31(46)51-33(5,6)7/h10-12,15,19,21,24-25H,1,13-14,16-18H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t19-,21-,24+,25-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458711 (CHEMBL4210326) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458702 (CHEMBL4215267) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C37H50N6O9S/c1-8-22-19-37(22,33(46)42-53(48,49)36(6)15-16-36)41-30(44)28-18-25(51-31-21(2)38-26-14-13-24(50-7)17-27(26)39-31)20-43(28)32(45)29(35(3,4)5)40-34(47)52-23-11-9-10-12-23/h8,13-14,17,22-23,25,28-29H,1,9-12,15-16,18-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,25-,28+,29-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458703 (CHEMBL4210043) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C34H45ClN6O9S/c1-9-18-16-34(18,30(44)40-51(46,47)21-11-12-21)39-27(42)24-15-20(49-28-26(35)36-22-13-10-19(48-8)14-23(22)37-28)17-41(24)29(43)25(32(2,3)4)38-31(45)50-33(5,6)7/h9-10,13-14,18,20-21,24-25H,1,11-12,15-17H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t18-,20-,24+,25-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458712 (CHEMBL4207536) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C35H48N6O9S/c1-10-20-17-35(20,31(44)40-51(46,47)23-12-13-23)39-28(42)26-16-22(49-29-19(2)36-24-14-11-21(48-9)15-25(24)37-29)18-41(26)30(43)27(33(3,4)5)38-32(45)50-34(6,7)8/h10-11,14-15,20,22-23,26-27H,1,12-13,16-18H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t20-,22-,26+,27-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458697 (CHEMBL4204206) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C36H48N6O9S/c1-7-21-18-36(21,33(45)41-52(47,48)25-13-14-25)40-30(43)28-17-24(50-31-20(2)37-26-15-12-23(49-6)16-27(26)38-31)19-42(28)32(44)29(35(3,4)5)39-34(46)51-22-10-8-9-11-22/h7,12,15-16,21-22,24-25,28-29H,1,8-11,13-14,17-19H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t21-,24-,28+,29-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458697 (CHEMBL4204206) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C36H48N6O9S/c1-7-21-18-36(21,33(45)41-52(47,48)25-13-14-25)40-30(43)28-17-24(50-31-20(2)37-26-15-12-23(49-6)16-27(26)38-31)19-42(28)32(44)29(35(3,4)5)39-34(46)51-22-10-8-9-11-22/h7,12,15-16,21-22,24-25,28-29H,1,8-11,13-14,17-19H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t21-,24-,28+,29-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458715 (CHEMBL4203664) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C37H50N6O9S/c1-7-21-19-37(21,34(46)42-53(48,49)25-14-15-25)41-31(44)29-18-24(51-32-26(8-2)38-27-16-13-23(50-6)17-28(27)39-32)20-43(29)33(45)30(36(3,4)5)40-35(47)52-22-11-9-10-12-22/h7,13,16-17,21-22,24-25,29-30H,1,8-12,14-15,18-20H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t21-,24-,29+,30-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458702 (CHEMBL4215267) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C37H50N6O9S/c1-8-22-19-37(22,33(46)42-53(48,49)36(6)15-16-36)41-30(44)28-18-25(51-31-21(2)38-26-14-13-24(50-7)17-27(26)39-31)20-43(28)32(45)29(35(3,4)5)40-34(47)52-23-11-9-10-12-23/h8,13-14,17,22-23,25,28-29H,1,9-12,15-16,18-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,25-,28+,29-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458708 (CHEMBL4208541) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C36H47F3N6O9S/c1-10-19-17-35(19,30(48)44-55(50,51)34(8)13-14-34)43-27(46)24-16-21(18-45(24)29(47)26(32(2,3)4)42-31(49)54-33(5,6)7)53-28-25(36(37,38)39)40-22-12-11-20(52-9)15-23(22)41-28/h10-12,15,19,21,24,26H,1,13-14,16-18H2,2-9H3,(H,42,49)(H,43,46)(H,44,48)/t19-,21-,24+,26-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458711 (CHEMBL4210326) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458696 (CHEMBL4217345) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C37H52N6O9S/c1-11-21-19-37(21,32(46)42-53(48,49)36(9)15-16-36)41-29(44)27-18-23(51-30-24(12-2)38-25-14-13-22(50-10)17-26(25)39-30)20-43(27)31(45)28(34(3,4)5)40-33(47)52-35(6,7)8/h11,13-14,17,21,23,27-28H,1,12,15-16,18-20H2,2-10H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,27+,28-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458700 (CHEMBL4212389) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C36H50N6O9S/c1-11-21-18-36(21,31(45)41-52(47,48)35(9)14-15-35)40-28(43)26-17-23(50-29-20(2)37-24-13-12-22(49-10)16-25(24)38-29)19-42(26)30(44)27(33(3,4)5)39-32(46)51-34(6,7)8/h11-13,16,21,23,26-27H,1,14-15,17-19H2,2-10H3,(H,39,46)(H,40,43)(H,41,45)/t21-,23-,26+,27-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458700 (CHEMBL4212389) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C36H50N6O9S/c1-11-21-18-36(21,31(45)41-52(47,48)35(9)14-15-35)40-28(43)26-17-23(50-29-20(2)37-24-13-12-22(49-10)16-25(24)38-29)19-42(26)30(44)27(33(3,4)5)39-32(46)51-34(6,7)8/h11-13,16,21,23,26-27H,1,14-15,17-19H2,2-10H3,(H,39,46)(H,40,43)(H,41,45)/t21-,23-,26+,27-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458715 (CHEMBL4203664) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C37H50N6O9S/c1-7-21-19-37(21,34(46)42-53(48,49)25-14-15-25)41-31(44)29-18-24(51-32-26(8-2)38-27-16-13-23(50-6)17-28(27)39-32)20-43(29)33(45)30(36(3,4)5)40-35(47)52-22-11-9-10-12-22/h7,13,16-17,21-22,24-25,29-30H,1,8-12,14-15,18-20H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t21-,24-,29+,30-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458696 (CHEMBL4217345) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C37H52N6O9S/c1-11-21-19-37(21,32(46)42-53(48,49)36(9)15-16-36)41-29(44)27-18-23(51-30-24(12-2)38-25-14-13-22(50-10)17-26(25)39-30)20-43(27)31(45)28(34(3,4)5)40-33(47)52-35(6,7)8/h11,13-14,17,21,23,27-28H,1,12,15-16,18-20H2,2-10H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,27+,28-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458707 (CHEMBL4208070) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C36H50N6O9S/c1-10-20-18-36(20,32(45)41-52(47,48)23-13-14-23)40-29(43)27-17-22(50-30-24(11-2)37-25-15-12-21(49-9)16-26(25)38-30)19-42(27)31(44)28(34(3,4)5)39-33(46)51-35(6,7)8/h10,12,15-16,20,22-23,27-28H,1,11,13-14,17-19H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t20-,22-,27+,28-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458716 (CHEMBL4215873) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-19-38(22,35(47)43-54(49,50)26-14-15-26)42-32(45)29-18-25(52-33-30(21(2)3)39-27-16-13-24(51-7)17-28(27)40-33)20-44(29)34(46)31(37(4,5)6)41-36(48)53-23-11-9-10-12-23/h8,13,16-17,21-23,25-26,29,31H,1,9-12,14-15,18-20H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,31-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458712 (CHEMBL4207536) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C35H48N6O9S/c1-10-20-17-35(20,31(44)40-51(46,47)23-12-13-23)39-28(42)26-16-22(49-29-19(2)36-24-14-11-21(48-9)15-25(24)37-29)18-41(26)30(43)27(33(3,4)5)38-32(45)50-34(6,7)8/h10-11,14-15,20,22-23,26-27H,1,12-13,16-18H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t20-,22-,26+,27-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458707 (CHEMBL4208070) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C36H50N6O9S/c1-10-20-18-36(20,32(45)41-52(47,48)23-13-14-23)40-29(43)27-17-22(50-30-24(11-2)37-25-15-12-21(49-9)16-26(25)38-30)19-42(27)31(44)28(34(3,4)5)39-33(46)51-35(6,7)8/h10,12,15-16,20,22-23,27-28H,1,11,13-14,17-19H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t20-,22-,27+,28-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458709 (CHEMBL4205968) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458706 (CHEMBL4202535) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C37H47F3N6O9S/c1-7-20-18-36(20,32(49)45-56(51,52)35(5)14-15-35)44-29(47)26-17-23(54-30-27(37(38,39)40)41-24-13-12-22(53-6)16-25(24)42-30)19-46(26)31(48)28(34(2,3)4)43-33(50)55-21-10-8-9-11-21/h7,12-13,16,20-21,23,26,28H,1,8-11,14-15,17-19H2,2-6H3,(H,43,50)(H,44,47)(H,45,49)/t20-,23-,26+,28-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458706 (CHEMBL4202535) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C37H47F3N6O9S/c1-7-20-18-36(20,32(49)45-56(51,52)35(5)14-15-35)44-29(47)26-17-23(54-30-27(37(38,39)40)41-24-13-12-22(53-6)16-25(24)42-30)19-46(26)31(48)28(34(2,3)4)43-33(50)55-21-10-8-9-11-21/h7,12-13,16,20-21,23,26,28H,1,8-11,14-15,17-19H2,2-6H3,(H,43,50)(H,44,47)(H,45,49)/t20-,23-,26+,28-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458713 (CHEMBL4214954) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C35H45F3N6O9S/c1-9-18-16-34(18,30(47)43-54(49,50)21-11-12-21)42-27(45)24-15-20(17-44(24)29(46)26(32(2,3)4)41-31(48)53-33(5,6)7)52-28-25(35(36,37)38)39-22-13-10-19(51-8)14-23(22)40-28/h9-10,13-14,18,20-21,24,26H,1,11-12,15-17H2,2-8H3,(H,41,48)(H,42,45)(H,43,47)/t18-,20-,24+,26-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458704 (CHEMBL4213355) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C36H45F3N6O9S/c1-6-19-17-35(19,32(48)44-55(50,51)23-12-13-23)43-29(46)26-16-22(53-30-27(36(37,38)39)40-24-14-11-21(52-5)15-25(24)41-30)18-45(26)31(47)28(34(2,3)4)42-33(49)54-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26,28H,1,7-10,12-13,16-18H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)/t19-,22-,26+,28-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458714 (CHEMBL4212922) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C38H54N6O9S/c1-12-22-19-38(22,33(47)43-54(49,50)37(10)15-16-37)42-30(45)27-18-24(20-44(27)32(46)29(35(4,5)6)41-34(48)53-36(7,8)9)52-31-28(21(2)3)39-25-14-13-23(51-11)17-26(25)40-31/h12-14,17,21-22,24,27,29H,1,15-16,18-20H2,2-11H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,27+,29-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458714 (CHEMBL4212922) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C38H54N6O9S/c1-12-22-19-38(22,33(47)43-54(49,50)37(10)15-16-37)42-30(45)27-18-24(20-44(27)32(46)29(35(4,5)6)41-34(48)53-36(7,8)9)52-31-28(21(2)3)39-25-14-13-23(51-11)17-26(25)40-31/h12-14,17,21-22,24,27,29H,1,15-16,18-20H2,2-11H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,27+,29-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458699 (CHEMBL4212442) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C37H52N6O9S/c1-11-21-18-37(21,33(46)42-53(48,49)24-13-14-24)41-30(44)27-17-23(19-43(27)32(45)29(35(4,5)6)40-34(47)52-36(7,8)9)51-31-28(20(2)3)38-25-15-12-22(50-10)16-26(25)39-31/h11-12,15-16,20-21,23-24,27,29H,1,13-14,17-19H2,2-10H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,27+,29-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458704 (CHEMBL4213355) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C36H45F3N6O9S/c1-6-19-17-35(19,32(48)44-55(50,51)23-12-13-23)43-29(46)26-16-22(53-30-27(36(37,38)39)40-24-14-11-21(52-5)15-25(24)41-30)18-45(26)31(47)28(34(2,3)4)42-33(49)54-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26,28H,1,7-10,12-13,16-18H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)/t19-,22-,26+,28-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458698 (CHEMBL4203709) Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4(C)CC4)Oc3nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C39H52N6O9S/c1-7-23-20-39(23,35(48)44-55(50,51)38(5)15-16-38)43-32(46)29-19-25-21-45(29)34(47)31(37(2,3)4)42-36(49)54-30-17-22(30)11-9-8-10-12-27-33(53-25)41-28-18-24(52-6)13-14-26(28)40-27/h7,13-14,18,22-23,25,29-31H,1,8-12,15-17,19-21H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,25-,29+,30-,31-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458709 (CHEMBL4205968) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458708 (CHEMBL4208541) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C36H47F3N6O9S/c1-10-19-17-35(19,30(48)44-55(50,51)34(8)13-14-34)43-27(46)24-16-21(18-45(24)29(47)26(32(2,3)4)42-31(49)54-33(5,6)7)53-28-25(36(37,38)39)40-22-12-11-20(52-9)15-23(22)41-28/h10-12,15,19,21,24,26H,1,13-14,16-18H2,2-9H3,(H,42,49)(H,43,46)(H,44,48)/t19-,21-,24+,26-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458699 (CHEMBL4212442) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C37H52N6O9S/c1-11-21-18-37(21,33(46)42-53(48,49)24-13-14-24)41-30(44)27-17-23(19-43(27)32(45)29(35(4,5)6)40-34(47)52-36(7,8)9)51-31-28(20(2)3)38-25-15-12-22(50-10)16-26(25)39-31/h11-12,15-16,20-21,23-24,27,29H,1,13-14,17-19H2,2-10H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,27+,29-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458710 (CHEMBL4210850) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C36H47ClN6O9S/c1-7-20-18-36(20,32(46)42-53(48,49)35(5)14-15-35)41-29(44)26-17-23(51-30-28(37)38-24-13-12-22(50-6)16-25(24)39-30)19-43(26)31(45)27(34(2,3)4)40-33(47)52-21-10-8-9-11-21/h7,12-13,16,20-21,23,26-27H,1,8-11,14-15,17-19H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t20-,23-,26+,27-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458716 (CHEMBL4215873) Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-19-38(22,35(47)43-54(49,50)26-14-15-26)42-32(45)29-18-25(52-33-30(21(2)3)39-27-16-13-24(51-7)17-28(27)40-33)20-44(29)34(46)31(37(4,5)6)41-36(48)53-23-11-9-10-12-23/h8,13,16-17,21-23,25-26,29,31H,1,9-12,14-15,18-20H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,31-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458713 (CHEMBL4214954) Show SMILES COc1ccc2nc(c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1)C(F)(F)F |r| Show InChI InChI=1S/C35H45F3N6O9S/c1-9-18-16-34(18,30(47)43-54(49,50)21-11-12-21)42-27(45)24-15-20(17-44(24)29(46)26(32(2,3)4)41-31(48)53-33(5,6)7)52-28-25(35(36,37)38)39-22-13-10-19(51-8)14-23(22)40-28/h9-10,13-14,18,20-21,24,26H,1,11-12,15-17H2,2-8H3,(H,41,48)(H,42,45)(H,43,47)/t18-,20-,24+,26-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM103841 (5172-mcP1P3) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC\C=C/[C@@H]1C[C@]1(NC2=O)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C |r,c:31| Show InChI InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t22-,24-,28+,30+,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	91	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458701 (CHEMBL4218289) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C35H45ClN6O9S/c1-6-19-17-35(19,32(45)41-52(47,48)23-12-13-23)40-29(43)26-16-22(50-30-28(36)37-24-14-11-21(49-5)15-25(24)38-30)18-42(26)31(44)27(34(2,3)4)39-33(46)51-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26-27H,1,7-10,12-13,16-18H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t19-,22-,26+,27-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	99	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458705 (CHEMBL4208020) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1 |r| Show InChI InChI=1S/C35H47ClN6O9S/c1-10-19-17-35(19,30(45)41-52(47,48)34(8)13-14-34)40-27(43)24-16-21(50-28-26(36)37-22-12-11-20(49-9)15-23(22)38-28)18-42(24)29(44)25(32(2,3)4)39-31(46)51-33(5,6)7/h10-12,15,19,21,24-25H,1,13-14,16-18H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t19-,21-,24+,25-,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50458703 (CHEMBL4210043) Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1 |r| Show InChI InChI=1S/C34H45ClN6O9S/c1-9-18-16-34(18,30(44)40-51(46,47)21-11-12-21)39-27(42)24-15-20(49-28-26(35)36-22-13-10-19(48-8)14-23(22)37-28)17-41(24)29(43)25(32(2,3)4)38-31(45)50-33(5,6)7/h9-10,13-14,18,20-21,24-25H,1,11-12,15-17H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t18-,20-,24+,25-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair

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