BDBM50461558 CHEMBL4227183

SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1

InChI Key: InChIKey=PULZDHXCLPGBGF-BIQCACPPSA-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 = 50461558   

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)	BDBM50461558 (CHEMBL4227183) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r| Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	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
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50461558 (CHEMBL4227183) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r| Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	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)	BDBM50461558 (CHEMBL4227183) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r| Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	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