BDBM50458711 CHEMBL4210326

SMILES: CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1

InChI Key: InChIKey=BEHDNMXKAHFVMQ-WLRFRZFRSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50458711   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50458711 (CHEMBL4210326) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50458711 (CHEMBL4210326) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50458711 (CHEMBL4210326) Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 |r| Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...				ACS Med Chem Lett 9: 691-696 (2018) Article DOI: 10.1021/acsmedchemlett.8b00150 BindingDB Entry DOI: 10.7270/Q29C7125
					More data for this Ligand-Target Pair