Compile Data Set for Download or QSAR

Found 255 hits with Last Name = 'carroll' and Initial = 'ss'   

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 (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)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/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50486093 (CHEMBL2203889) Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N3CC(C3)OCCC\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:28| Show InChI InChI=1S/C43H56N6O10S/c1-4-28-22-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-19-29-25-49(34)40(51)38(26-12-8-6-9-13-26)45-42(53)48-23-30(24-48)58-17-11-7-10-14-27-18-32-33(20-35(27)56-3)44-37(57-5-2)21-36(32)59-29/h4,10,14,18,20-21,26,28-31,34,38H,1,5-9,11-13,15-17,19,22-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/b14-10+/t28-,29-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486108 (CHEMBL2203884) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64| Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28+,29-,33+,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486111 (CHEMBL2203888) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC(CC1)OCCC\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.51,51.58,1.0,wD:49.54,8.44,t:24,(15.72,-7.19,;15.19,-8.98,;16.74,-8.96,;17.23,-10.43,;15.99,-11.35,;14.73,-10.45,;16.03,-12.89,;17.38,-13.63,;14.7,-13.69,;13.35,-12.94,;11.84,-15.21,;11.85,-16.54,;10.18,-15.2,;8.88,-16.01,;7.52,-15.29,;7.46,-13.75,;8.76,-12.92,;10.12,-13.66,;6.09,-13.03,;6.03,-11.49,;7.34,-10.67,;7.27,-9.13,;8.57,-8.31,;8.51,-6.78,;9.83,-5.96,;11.19,-6.69,;12.5,-5.86,;13.85,-6.58,;13.91,-8.13,;15.17,-5.76,;15.1,-4.21,;16.4,-3.38,;17.76,-4.1,;19.08,-3.28,;13.74,-3.51,;12.43,-4.32,;11.08,-3.6,;9.77,-4.42,;8.41,-3.69,;8.37,-2.15,;14.74,-15.23,;13.43,-16.03,;13.46,-17.56,;14.81,-18.3,;16.13,-17.5,;16.1,-15.96,;18.57,-11.17,;19.9,-10.37,;18.6,-12.71,;19.96,-13.45,;21.3,-14.2,;19.99,-15,;21.25,-15.86,;21.22,-17.4,;21.28,-12.66,;21.24,-11.12,;22.62,-13.41,;23.92,-12.59,;25.47,-12.55,;24.72,-13.9,;23.89,-11.05,;24.63,-9.69,;23.08,-9.74,)| Show InChI InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486101 (CHEMBL2203879) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O11S/c1-4-27-20-42(27,40(50)46-59(52,53)29-14-15-29)45-38(48)32-17-28-21-47(32)39(49)37(24-10-7-6-8-11-24)44-41(51)58-35-23-55-22-26(35)13-9-12-25-16-30-31(18-33(25)54-3)43-36(56-5-2)19-34(30)57-28/h4,9,12,16,18-19,24,26-29,32,35,37H,1,5-8,10-11,13-15,17,20-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b12-9+/t26-,27-,28-,32+,35-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486103 (CHEMBL2203874) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)29-16-17-29)45-38(48)32-19-28-23-47(32)39(49)37(25-10-6-7-11-25)44-41(51)57-33-15-9-13-24(33)12-8-14-26-18-30-31(20-34(26)54-3)43-36(55-5-2)21-35(30)56-28/h4,8,14,18,20-21,24-25,27-29,32-33,37H,1,5-7,9-13,15-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b14-8+/t24-,27-,28-,32+,33-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486092 (CHEMBL2203892) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1\C=C\CCCO2 |r,t:60| Show InChI InChI=1S/C41H52N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,5,11-13,19-20,25,28,30-32,34-35H,1,4,6-10,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/b11-5+/t28-,30+,31-,34+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486091 (CHEMBL2203893) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1CCCCCO2 |r| Show InChI InChI=1S/C41H54N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,12-13,19-20,25,28,30-32,34-35H,1,4-11,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/t28-,30+,31-,34+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486110 (CHEMBL2203883) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N(C)[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:24| Show InChI InChI=1S/C43H56N6O9S/c1-5-28-23-43(28,41(52)47-59(54,55)30-17-18-30)46-39(50)34-20-29-24-49(34)40(51)38(26-11-7-8-12-26)45-42(53)48(3)33-16-10-14-25(33)13-9-15-27-19-31-32(21-35(27)56-4)44-37(57-6-2)22-36(31)58-29/h5,9,15,19,21-22,25-26,28-30,33-34,38H,1,6-8,10-14,16-18,20,23-24H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/b15-9+/t25-,28-,29-,33-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486090 (CHEMBL2203882) Show SMILES [H][C@@]12C[C@]1([H])c1cc3c(O[C@]4([H])C[C@H](N(C4)C(=O)[C@@H](NC(=O)OCC(C)(C)C2)C2CCCC2)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)cc(OCC)nc3cc1OC |r| Show InChI InChI=1S/C42H55N5O10S/c1-6-25-20-42(25,39(50)46-58(52,53)27-12-13-27)45-37(48)32-15-26-21-47(32)38(49)36(23-10-8-9-11-23)44-40(51)56-22-41(3,4)19-24-14-28(24)29-16-30-31(17-33(29)54-5)43-35(55-7-2)18-34(30)57-26/h6,16-18,23-28,32,36H,1,7-15,19-22H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t24-,25+,26+,28-,32-,36-,42+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486105 (CHEMBL2203886) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC[C@@]([H])(C1)OCCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C43H58N6O10S/c1-4-28-23-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-20-30-25-49(34)40(51)38(26-11-7-6-8-12-26)45-42(53)48-17-9-14-29(24-48)58-18-10-13-27-19-32-33(21-35(27)56-3)44-37(57-5-2)22-36(32)59-30/h4,19,21-22,26,28-31,34,38H,1,5-18,20,23-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/t28-,29+,30-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486097 (CHEMBL2203875) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9+/t25-,28-,29-,33+,34-,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486107 (CHEMBL2203873) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O10S/c1-6-26-21-41(26,38(49)45-57(51,52)28-14-15-28)44-36(47)31-18-27-22-46(31)37(48)35(24-11-8-9-12-24)43-39(50)55-23-40(3,4)16-10-13-25-17-29-30(19-32(25)53-5)42-34(54-7-2)20-33(29)56-27/h6,17,19-20,24,26-28,31,35H,1,7-16,18,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t26-,27-,31+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)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/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486094 (CHEMBL2203885) Show SMILES [H][C@@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64| Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28-,29-,33+,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486090 (CHEMBL2203882) Show SMILES [H][C@@]12C[C@]1([H])c1cc3c(O[C@]4([H])C[C@H](N(C4)C(=O)[C@@H](NC(=O)OCC(C)(C)C2)C2CCCC2)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)cc(OCC)nc3cc1OC |r| Show InChI InChI=1S/C42H55N5O10S/c1-6-25-20-42(25,39(50)46-58(52,53)27-12-13-27)45-37(48)32-15-26-21-47(32)38(49)36(23-10-8-9-11-23)44-40(51)56-22-41(3,4)19-24-14-28(24)29-16-30-31(17-33(29)54-5)43-35(55-7-2)18-34(30)57-26/h6,16-18,23-28,32,36H,1,7-15,19-22H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t24-,25+,26+,28-,32-,36-,42+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486092 (CHEMBL2203892) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1\C=C\CCCO2 |r,t:60| Show InChI InChI=1S/C41H52N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,5,11-13,19-20,25,28,30-32,34-35H,1,4,6-10,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/b11-5+/t28-,30+,31-,34+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486106 (CHEMBL2203878) Show SMILES [H][C@@]12CCC(C1)CCCc1cc3c(O[C@]4([H])C[C@H](N(C4)C(=O)[C@@H](NC(=O)O2)C2CCCC2)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)cc(OCC)nc3cc1OC |r| Show InChI InChI=1S/C42H55N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)30-15-16-30)45-38(48)33-19-29-23-47(33)39(49)37(25-10-6-7-11-25)44-41(51)57-28-14-13-24(17-28)9-8-12-26-18-31-32(20-34(26)54-3)43-36(55-5-2)21-35(31)56-29/h4,18,20-21,24-25,27-30,33,37H,1,5-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/t24?,27-,28-,29-,33+,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486095 (CHEMBL2203881) Show SMILES [H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2 |r,wU:23.26,29.33,20.22,3.3,wD:27.29,10.11,1.0,t:64,(5.81,-51.59,;7.54,-52.27,;8.65,-53.33,;7.58,-54.44,;5.87,-55.19,;6.47,-53.37,;7.61,-55.98,;10.85,-55.91,;10.97,-57.43,;13.58,-54.53,;14.94,-55.27,;14.97,-56.81,;13.76,-57.75,;14.27,-59.2,;15.81,-59.16,;16.25,-57.69,;16.26,-54.47,;17.61,-55.21,;16.22,-52.93,;14.96,-52.03,;15.42,-50.56,;15.95,-48.77,;16.97,-50.54,;17.46,-52.01,;18.8,-52.75,;20.13,-51.96,;18.83,-54.29,;20.18,-55.03,;21.53,-55.78,;20.22,-56.58,;21.48,-57.44,;21.45,-58.98,;21.51,-54.25,;21.47,-52.71,;22.85,-54.99,;24.16,-54.17,;25.7,-54.14,;24.96,-55.49,;24.12,-52.63,;24.85,-51.27,;23.31,-51.32,;14.15,-49.71,;14.09,-48.17,;15.39,-47.34,;15.33,-45.79,;16.63,-44.96,;18,-45.68,;19.3,-44.86,;13.96,-45.09,;12.67,-45.9,;11.31,-45.18,;10,-46,;8.65,-45.28,;8.59,-43.74,;10.06,-47.55,;11.42,-48.27,;12.73,-47.44,;8.76,-48.37,;8.81,-49.91,;7.51,-50.73,)| Show InChI InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8+/t23-,26-,27-,28-,32+,36+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486093 (CHEMBL2203889) Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N3CC(C3)OCCC\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:28| Show InChI InChI=1S/C43H56N6O10S/c1-4-28-22-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-19-29-25-49(34)40(51)38(26-12-8-6-9-13-26)45-42(53)48-23-30(24-48)58-17-11-7-10-14-27-18-32-33(20-35(27)56-3)44-37(57-5-2)21-36(32)59-29/h4,10,14,18,20-21,26,28-31,34,38H,1,5-9,11-13,15-17,19,22-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/b14-10+/t28-,29-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486108 (CHEMBL2203884) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64| Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28+,29-,33+,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486113 (CHEMBL2203887) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCO[C@@]([H])(C1)CCCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C43H58N6O10S/c1-4-28-23-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-20-30-25-49(34)40(51)38(26-11-7-6-8-12-26)45-42(53)48-17-18-58-29(24-48)14-10-9-13-27-19-32-33(21-35(27)56-3)44-37(57-5-2)22-36(32)59-30/h4,19,21-22,26,28-31,34,38H,1,5-18,20,23-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/t28-,29-,30-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486100 (CHEMBL2203890) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CC(C1)(CCCCc1cc3c(O2)cc(OCC)nc3cc1OC)OCC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.49,49.56,1.0,wD:47.52,8.43,(17.62,-29.05,;17.09,-30.84,;18.64,-30.82,;19.12,-32.29,;17.89,-33.21,;16.62,-32.3,;17.92,-34.74,;19.27,-35.48,;16.6,-35.54,;15.25,-34.81,;13.9,-35.63,;13.93,-37.22,;12.63,-34.37,;11.12,-34.84,;10.65,-33.33,;12.16,-32.85,;9.25,-32.59,;9.18,-31,;10.48,-30.18,;10.42,-28.65,;11.73,-27.83,;13.09,-28.55,;14.39,-27.73,;15.75,-28.45,;15.81,-29.99,;17.06,-27.62,;17,-26.07,;18.3,-25.24,;19.66,-25.96,;20.97,-25.14,;15.63,-25.37,;14.33,-26.18,;12.97,-25.46,;11.67,-26.28,;10.31,-25.56,;10.26,-24.02,;9.85,-34.7,;8.27,-34.7,;7.47,-36.07,;16.63,-37.08,;15.42,-38.02,;15.93,-39.47,;17.47,-39.43,;17.91,-37.96,;20.46,-33.03,;21.79,-32.24,;20.5,-34.57,;21.85,-35.31,;23.19,-36.05,;21.88,-36.85,;23.14,-37.72,;23.11,-39.26,;23.17,-34.52,;23.13,-32.98,;24.52,-35.26,;25.82,-34.45,;27.36,-34.41,;26.62,-35.76,;25.78,-32.9,;26.51,-31.55,;24.97,-31.6,)| Show InChI InChI=1S/C43H58N6O10S/c1-5-28-22-43(28,40(52)47-60(54,55)30-15-16-30)46-38(50)33-19-29-23-49(33)39(51)37(26-12-8-9-13-26)45-41(53)48-24-42(25-48,58-7-3)17-11-10-14-27-18-31-32(20-34(27)56-4)44-36(57-6-2)21-35(31)59-29/h5,18,20-21,26,28-30,33,37H,1,6-17,19,22-25H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/t28-,29-,33+,37+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486109 (CHEMBL2203293) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])CCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:25| Show InChI InChI=1S/C41H51N5O10S/c1-3-28-20-41(28,39(49)45-57(51,52)31-15-16-31)44-36(47)33-19-30-21-46(33)38(48)35(24-9-7-8-10-24)43-40(50)56-34-23-54-22-27(34)12-6-4-5-11-26-17-25-13-14-29(53-2)18-32(25)42-37(26)55-30/h3,5,11,13-14,17-18,24,27-28,30-31,33-35H,1,4,6-10,12,15-16,19-23H2,2H3,(H,43,50)(H,44,47)(H,45,49)/b11-5+/t27-,28-,30-,33+,34-,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486098 (CHEMBL2203894) Show SMILES COc1ccc2cc3\C=C\CCCOC4CCN(CC4)C(=O)N[C@@H](C4CCCCC4)C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1 |r,t:8| Show InChI InChI=1S/C43H56N6O9S/c1-3-30-25-43(30,41(52)47-59(54,55)34-15-16-34)46-38(50)36-24-33-26-49(36)40(51)37(27-10-6-4-7-11-27)45-42(53)48-19-17-31(18-20-48)57-21-9-5-8-12-29-22-28-13-14-32(56-2)23-35(28)44-39(29)58-33/h3,8,12-14,22-23,27,30-31,33-34,36-37H,1,4-7,9-11,15-21,24-26H2,2H3,(H,45,53)(H,46,50)(H,47,52)/b12-8+/t30-,33-,36+,37+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)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/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50485490 (CHEMBL2063087) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccc(OC)cc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C42H57N5O9S/c1-5-28-23-42(28,39(50)46-57(52,53)31-16-17-31)45-37(48)34-22-30-24-47(34)38(49)36(26-12-8-6-9-13-26)44-40(51)55-25-41(2,3)19-11-7-10-14-33-35(56-30)21-27-20-29(54-4)15-18-32(27)43-33/h5,15,18,20-21,26,28,30-31,34,36H,1,6-14,16-17,19,22-25H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30-,34+,36+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486090 (CHEMBL2203882) Show SMILES [H][C@@]12C[C@]1([H])c1cc3c(O[C@]4([H])C[C@H](N(C4)C(=O)[C@@H](NC(=O)OCC(C)(C)C2)C2CCCC2)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)cc(OCC)nc3cc1OC |r| Show InChI InChI=1S/C42H55N5O10S/c1-6-25-20-42(25,39(50)46-58(52,53)27-12-13-27)45-37(48)32-15-26-21-47(32)38(49)36(23-10-8-9-11-23)44-40(51)56-22-41(3,4)19-24-14-28(24)29-16-30-31(17-33(29)54-5)43-35(55-7-2)18-34(30)57-26/h6,16-18,23-28,32,36H,1,7-15,19-22H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t24-,25+,26+,28-,32-,36-,42+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486103 (CHEMBL2203874) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)29-16-17-29)45-38(48)32-19-28-23-47(32)39(49)37(25-10-6-7-11-25)44-41(51)57-33-15-9-13-24(33)12-8-14-26-18-30-31(20-34(26)54-3)43-36(55-5-2)21-35(30)56-28/h4,8,14,18,20-21,24-25,27-29,32-33,37H,1,5-7,9-13,15-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b14-8+/t24-,27-,28-,32+,33-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486095 (CHEMBL2203881) Show SMILES [H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2 |r,wU:23.26,29.33,20.22,3.3,wD:27.29,10.11,1.0,t:64,(5.81,-51.59,;7.54,-52.27,;8.65,-53.33,;7.58,-54.44,;5.87,-55.19,;6.47,-53.37,;7.61,-55.98,;10.85,-55.91,;10.97,-57.43,;13.58,-54.53,;14.94,-55.27,;14.97,-56.81,;13.76,-57.75,;14.27,-59.2,;15.81,-59.16,;16.25,-57.69,;16.26,-54.47,;17.61,-55.21,;16.22,-52.93,;14.96,-52.03,;15.42,-50.56,;15.95,-48.77,;16.97,-50.54,;17.46,-52.01,;18.8,-52.75,;20.13,-51.96,;18.83,-54.29,;20.18,-55.03,;21.53,-55.78,;20.22,-56.58,;21.48,-57.44,;21.45,-58.98,;21.51,-54.25,;21.47,-52.71,;22.85,-54.99,;24.16,-54.17,;25.7,-54.14,;24.96,-55.49,;24.12,-52.63,;24.85,-51.27,;23.31,-51.32,;14.15,-49.71,;14.09,-48.17,;15.39,-47.34,;15.33,-45.79,;16.63,-44.96,;18,-45.68,;19.3,-44.86,;13.96,-45.09,;12.67,-45.9,;11.31,-45.18,;10,-46,;8.65,-45.28,;8.59,-43.74,;10.06,-47.55,;11.42,-48.27,;12.73,-47.44,;8.76,-48.37,;8.81,-49.91,;7.51,-50.73,)| Show InChI InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8+/t23-,26-,27-,28-,32+,36+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486099 (CHEMBL2203891) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:25| Show InChI InChI=1S/C42H53N5O9S/c1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31/h3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50)/b13-6+/t25-,29-,31-,34+,35-,36+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486111 (CHEMBL2203888) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC(CC1)OCCC\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.51,51.58,1.0,wD:49.54,8.44,t:24,(15.72,-7.19,;15.19,-8.98,;16.74,-8.96,;17.23,-10.43,;15.99,-11.35,;14.73,-10.45,;16.03,-12.89,;17.38,-13.63,;14.7,-13.69,;13.35,-12.94,;11.84,-15.21,;11.85,-16.54,;10.18,-15.2,;8.88,-16.01,;7.52,-15.29,;7.46,-13.75,;8.76,-12.92,;10.12,-13.66,;6.09,-13.03,;6.03,-11.49,;7.34,-10.67,;7.27,-9.13,;8.57,-8.31,;8.51,-6.78,;9.83,-5.96,;11.19,-6.69,;12.5,-5.86,;13.85,-6.58,;13.91,-8.13,;15.17,-5.76,;15.1,-4.21,;16.4,-3.38,;17.76,-4.1,;19.08,-3.28,;13.74,-3.51,;12.43,-4.32,;11.08,-3.6,;9.77,-4.42,;8.41,-3.69,;8.37,-2.15,;14.74,-15.23,;13.43,-16.03,;13.46,-17.56,;14.81,-18.3,;16.13,-17.5,;16.1,-15.96,;18.57,-11.17,;19.9,-10.37,;18.6,-12.71,;19.96,-13.45,;21.3,-14.2,;19.99,-15,;21.25,-15.86,;21.22,-17.4,;21.28,-12.66,;21.24,-11.12,;22.62,-13.41,;23.92,-12.59,;25.47,-12.55,;24.72,-13.9,;23.89,-11.05,;24.63,-9.69,;23.08,-9.74,)| Show InChI InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486110 (CHEMBL2203883) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N(C)[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:24| Show InChI InChI=1S/C43H56N6O9S/c1-5-28-23-43(28,41(52)47-59(54,55)30-17-18-30)46-39(50)34-20-29-24-49(34)40(51)38(26-11-7-8-12-26)45-42(53)48(3)33-16-10-14-25(33)13-9-15-27-19-31-32(21-35(27)56-4)44-37(57-6-2)22-36(31)58-29/h5,9,15,19,21-22,25-26,28-30,33-34,38H,1,6-8,10-14,16-18,20,23-24H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/b15-9+/t25-,28-,29-,33-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485495 (CHEMBL2063085) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCC\C=C\c1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:21| Show InChI InChI=1S/C41H53N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,9-11,15-17,21,26,28-30,33,35H,1,5-8,12-14,18-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b17-9+/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484345 (CHEMBL1835926) Show SMILES COc1ccc2c(C[C@H](C)CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S2(=O)=O)c1 |r| Show InChI InChI=1S/C26H36N2O6S/c1-18-13-20-15-21(33-5)11-12-24(20)35(31,32)28(16-18)17-23(29)22(14-19-9-7-6-8-10-19)27-25(30)34-26(2,3)4/h6-12,15,18,22-23,29H,13-14,16-17H2,1-5H3,(H,27,30)/t18-,22-,23+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD 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
Stevens Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis				J Med Chem 54: 7176-83 (2011) Article DOI: 10.1021/jm200778q BindingDB Entry DOI: 10.7270/Q2VD7291
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484351 (CHEMBL1835923) Show SMILES C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2C1 |r| Show InChI InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stevens Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis				J Med Chem 54: 7176-83 (2011) Article DOI: 10.1021/jm200778q BindingDB Entry DOI: 10.7270/Q2VD7291
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50326055 ((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...) Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486091 (CHEMBL2203893) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1CCCCCO2 |r| Show InChI InChI=1S/C41H54N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,12-13,19-20,25,28,30-32,34-35H,1,4-11,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/t28-,30+,31-,34+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486101 (CHEMBL2203879) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O11S/c1-4-27-20-42(27,40(50)46-59(52,53)29-14-15-29)45-38(48)32-17-28-21-47(32)39(49)37(24-10-7-6-8-11-24)44-41(51)58-35-23-55-22-26(35)13-9-12-25-16-30-31(18-33(25)54-3)43-36(56-5-2)19-34(30)57-28/h4,9,12,16,18-19,24,26-29,32,35,37H,1,5-8,10-11,13-15,17,20-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b12-9+/t26-,27-,28-,32+,35-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484348 (CHEMBL1835837) Show SMILES C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC=C)S(=O)(=O)c2ccccc2C1 |r| Show InChI InChI=1S/C24H30N2O5S/c1-3-13-31-24(28)25-21(15-19-9-5-4-6-10-19)22(27)17-26-16-18(2)14-20-11-7-8-12-23(20)32(26,29)30/h3-12,18,21-22,27H,1,13-17H2,2H3,(H,25,28)/t18-,21-,22+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD 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
Stevens Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis				J Med Chem 54: 7176-83 (2011) Article DOI: 10.1021/jm200778q BindingDB Entry DOI: 10.7270/Q2VD7291
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485493 (CHEMBL2063086) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,10-11,15-16,21,26,28-30,33,35H,1,5-9,12-14,17-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485489 (CHEMBL1672609 | MK-1220) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486104 (CHEMBL2203895) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CC(C1)OCCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.45,45.52,1.0,wD:43.48,8.39,t:22,(35.87,-50.48,;35.33,-52.27,;36.88,-52.26,;37.37,-53.73,;36.13,-54.64,;34.87,-53.75,;36.17,-56.18,;37.52,-56.93,;34.85,-56.99,;33.24,-56.27,;33.06,-57.84,;33.93,-58.24,;31.95,-58.36,;30.43,-58.63,;30.17,-57.12,;31.68,-56.84,;28.9,-56.24,;28.85,-54.7,;30.15,-53.88,;30.09,-52.34,;31.4,-51.52,;31.34,-49.98,;32.64,-49.16,;32.58,-47.61,;33.88,-46.8,;33.81,-45.27,;35.09,-44.45,;36.46,-45.16,;37.76,-44.33,;39.13,-45.04,;36.53,-46.69,;35.24,-47.51,;35.31,-49.06,;34,-49.88,;34.06,-51.42,;34.89,-58.53,;33.66,-59.47,;34.17,-60.92,;35.71,-60.88,;36.15,-59.41,;38.71,-54.47,;40.04,-53.67,;38.75,-56.01,;40.1,-56.75,;41.44,-57.5,;40.13,-58.3,;41.39,-59.16,;41.36,-60.7,;41.42,-55.96,;41.39,-54.42,;42.77,-56.7,;44.07,-55.89,;45.61,-55.85,;44.87,-57.2,;44.03,-54.34,;44.77,-52.99,;43.22,-53.04,)| Show InChI InChI=1S/C40H50N6O9S/c1-3-27-20-40(27,38(49)44-56(51,52)31-14-15-31)43-35(47)33-19-29-23-46(33)37(48)34(24-9-6-7-10-24)42-39(50)45-21-30(22-45)54-16-8-4-5-11-26-17-25-12-13-28(53-2)18-32(25)41-36(26)55-29/h3,5,11-13,17-18,24,27,29-31,33-34H,1,4,6-10,14-16,19-23H2,2H3,(H,42,50)(H,43,47)(H,44,49)/b11-5+/t27-,29-,33+,34+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484344 (CHEMBL1835928) Show SMILES C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2C1 |r| Show InChI InChI=1S/C25H34N2O5S/c1-18-14-20-12-8-9-13-23(20)33(30,31)27(16-18)17-22(28)21(15-19-10-6-5-7-11-19)26-24(29)32-25(2,3)4/h5-13,18,21-22,28H,14-17H2,1-4H3,(H,26,29)/t18-,21-,22+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD 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
Stevens Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis				J Med Chem 54: 7176-83 (2011) Article DOI: 10.1021/jm200778q BindingDB Entry DOI: 10.7270/Q2VD7291
					More data for this Ligand-Target Pair

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