BDBM50461545 CHEMBL4226876

SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1

InChI Key: InChIKey=LBMJODLMTHMDGD-WEJBUAJGSA-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 = 50461545   

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)	BDBM50461545 (CHEMBL4226876) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r| Show InChI InChI=1S/C41H58N6O10S/c1-12-24-21-41(24,36(51)46-58(53,54)27-14-15-27)45-32(48)29-20-26(56-33-28-16-13-25(55-11)19-23(28)17-18-42-33)22-47(29)34(49)30(38(2,3)4)43-37(52)44-31(39(5,6)7)35(50)57-40(8,9)10/h12-13,16-19,24,26-27,29-31H,1,14-15,20-22H2,2-11H3,(H,45,48)(H,46,51)(H2,43,44,52)/t24-,26-,29+,30-,31-,41-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.190	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)	BDBM50461545 (CHEMBL4226876) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r| Show InChI InChI=1S/C41H58N6O10S/c1-12-24-21-41(24,36(51)46-58(53,54)27-14-15-27)45-32(48)29-20-26(56-33-28-16-13-25(55-11)19-23(28)17-18-42-33)22-47(29)34(49)30(38(2,3)4)43-37(52)44-31(39(5,6)7)35(50)57-40(8,9)10/h12-13,16-19,24,26-27,29-31H,1,14-15,20-22H2,2-11H3,(H,45,48)(H,46,51)(H2,43,44,52)/t24-,26-,29+,30-,31-,41-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	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)	BDBM50461545 (CHEMBL4226876) Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r| Show InChI InChI=1S/C41H58N6O10S/c1-12-24-21-41(24,36(51)46-58(53,54)27-14-15-27)45-32(48)29-20-26(56-33-28-16-13-25(55-11)19-23(28)17-18-42-33)22-47(29)34(49)30(38(2,3)4)43-37(52)44-31(39(5,6)7)35(50)57-40(8,9)10/h12-13,16-19,24,26-27,29-31H,1,14-15,20-22H2,2-11H3,(H,45,48)(H,46,51)(H2,43,44,52)/t24-,26-,29+,30-,31-,41-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	59	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