BDBM50037501 CHEMBL1170408

SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C

InChI Key: InChIKey=VEKPHSPAMHKHOX-QDXXHNKASA-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 = 50037501   

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
Nonstructural protein NS3-4A (Hepatitis C virus)	BDBM50037501 (CHEMBL1170408) Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C |r| Show InChI InChI=1S/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40-,41+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay				Bioorg Med Chem 22: 6595-615 (2015) Article DOI: 10.1016/j.bmc.2014.10.010 BindingDB Entry DOI: 10.7270/Q2GX4D50
					More data for this Ligand-Target Pair
Protease NS3/Non-structural protein 4A (NS3/NS4A) (Hepatitis C virus genotype 1b (isolate Con1) (HCV))	BDBM50037501 (CHEMBL1170408) Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C |r| Show InChI InChI=1S/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40-,41+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease D168V mutant by FRET assay				Bioorg Med Chem 18: 5413-24 (2010) Article DOI: 10.1016/j.bmc.2010.05.027 BindingDB Entry DOI: 10.7270/Q2J105ZJ
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50037501 (CHEMBL1170408) Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C |r| Show InChI InChI=1S/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40-,41+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease A156T mutant by FRET assay				Bioorg Med Chem 18: 5413-24 (2010) Article DOI: 10.1016/j.bmc.2010.05.027 BindingDB Entry DOI: 10.7270/Q2J105ZJ
					More data for this Ligand-Target Pair