Compile Data Set for Download or QSAR

Found 1026 hits with Last Name = 'newton' and Initial = 'a'   

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)	BDBM50573891 (A-1282576 | A-1282576.0 | A-12825760 | ABT-493 | G...) Show SMILES CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:17| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM103838 (MK-5172) Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4CC(C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)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 MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...				ACS Chem Biol 8: 1469-78 (2013) Article DOI: 10.1021/cb400100g BindingDB Entry DOI: 10.7270/Q2FQ9V7S
					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	0.200	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)	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 UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573903 (CHEMBL4852970) Show SMILES [H][C@@]12C[C@]1([H])CC(C2)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccc(OC)cc2nc1C(F)(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:20| Show InChI	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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM103837 (Dan-mcP2P4) Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2CC(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 MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...				ACS Chem Biol 8: 1469-78 (2013) Article DOI: 10.1021/cb400100g BindingDB Entry DOI: 10.7270/Q2FQ9V7S
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573887 (CHEMBL4879085) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM103836 (Vaniprevir) Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1cccc3CN(Cc13)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 Show InChI InChI=1S/C38H55N5O9S/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/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...				ACS Chem Biol 8: 1469-78 (2013) Article DOI: 10.1021/cb400100g BindingDB Entry DOI: 10.7270/Q2FQ9V7S
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573891 (A-1282576 | A-1282576.0 | A-12825760 | ABT-493 | G...) Show SMILES CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:17| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573886 (CHEMBL4848452) Show SMILES [H][C@@]12C[C@]1([H])CC(C2)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2cc(OC)ccc2nc1C)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:20| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573919 (CHEMBL4854503) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CC(F)(F)C3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573915 (CHEMBL4864092) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@@H](C)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573914 (CHEMBL4875061) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(C)CC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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)	BDBM50573881 (CHEMBL4848772) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(CC3)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573902 (CHEMBL4860811) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(C)CCCC3)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573884 (CHEMBL4863541) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCCCC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573883 (CHEMBL4863232) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCCC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573880 (CHEMBL4847539) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573888 (CHEMBL4849669) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(CCCC3)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573916 (CHEMBL4846475) Show SMILES CCC1(CCCC1)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2cc(OC)ccc2nc1C)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:18| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573917 (CHEMBL4863621) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(C)CCC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573890 (CHEMBL4856675) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(CCC3)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573913 (CHEMBL4876997) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C3CC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573911 (CHEMBL4852548) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C(C)C)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573885 (CHEMBL4859365) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(C)CCCC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573912 (CHEMBL4871600) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@@H](C)C3CC3)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573910 (CHEMBL4866052) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@@H](C)C(C)C)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573908 (CHEMBL4872547) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(CCC3)C(F)(F)F)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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)	BDBM50573900 (CHEMBL4873577) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(C)CC3(F)F)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573909 (CHEMBL4863145) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)C)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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)	BDBM50573889 (CHEMBL4847677) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@@H]3CCC[C@H]3F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573879 (CHEMBL4873756) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C(F)(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573893 (CHEMBL4854781) Show SMILES CCC(C)(C)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccc(OC)cc2nc1C(F)(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:15| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573899 (CHEMBL4852637) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C(F)(F)F)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573924 (CHEMBL4848226) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(C)CC3)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573923 (CHEMBL4861087) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC(C)(C)C)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL 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
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573920 (CHEMBL4876441) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C(C)C)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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)	BDBM50573882 (CHEMBL4873674) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(C)CC3(F)F)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573925 (CHEMBL4871632) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(CC3)C(F)(F)F)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573878 (CHEMBL4870588) Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C)nc2c1 |r,t:25| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50573897 (CHEMBL4851215) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C(F)(F)F)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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)	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)	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)	BDBM50573922 (CHEMBL4875510) Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC(C)C)c(nc2c1)C(F)(F)F |r,t:23| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00554 BindingDB Entry DOI: 10.7270/Q2377DH9
					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

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