BDBM50461539 CHEMBL4229110

SMILES: COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C

InChI Key: InChIKey=KEUPOUHQSYGYMO-MKLWEDSDSA-N

Data: 3 IC50

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 = 50461539   

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)	BDBM50461539 (CHEMBL4229110) Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r| Show InChI InChI=1S/C37H52N6O9S/c1-9-23-18-37(23,34(46)42-53(48,49)26-11-12-26)41-31(44)29-17-25(52-32-27-13-10-24(51-8)16-22(27)14-15-38-32)19-43(29)33(45)30(36(4,5)6)40-35(47)39-28(20-50-7)21(2)3/h9-10,13-16,21,23,25-26,28-30H,1,11-12,17-20H2,2-8H3,(H,41,44)(H,42,46)(H2,39,40,47)/t23-,25-,28-,29+,30-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...				Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z
					More data for this Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50461539 (CHEMBL4229110) Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r| Show InChI InChI=1S/C37H52N6O9S/c1-9-23-18-37(23,34(46)42-53(48,49)26-11-12-26)41-31(44)29-17-25(52-32-27-13-10-24(51-8)16-22(27)14-15-38-32)19-43(29)33(45)30(36(4,5)6)40-35(47)39-28(20-50-7)21(2)3/h9-10,13-16,21,23,25-26,28-30H,1,11-12,17-20H2,2-8H3,(H,41,44)(H,42,46)(H2,39,40,47)/t23-,25-,28-,29+,30-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...				Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z
					More data for this Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50461539 (CHEMBL4229110) Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r| Show InChI InChI=1S/C37H52N6O9S/c1-9-23-18-37(23,34(46)42-53(48,49)26-11-12-26)41-31(44)29-17-25(52-32-27-13-10-24(51-8)16-22(27)14-15-38-32)19-43(29)33(45)30(36(4,5)6)40-35(47)39-28(20-50-7)21(2)3/h9-10,13-16,21,23,25-26,28-30H,1,11-12,17-20H2,2-8H3,(H,41,44)(H,42,46)(H2,39,40,47)/t23-,25-,28-,29+,30-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...				Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z
					More data for this Ligand-Target Pair