BDBM50071964 (R)-2-{[1-((S)-2-{(2S,3S)-2-[(R)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-3-carboxy-propionylamino]-3-methyl-pentanoylamino}-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid methyl ester::CHEMBL2370174

SMILES: CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OC

InChI Key: InChIKey=YAGFPNZGDJXAPL-XDLRERDESA-N

Data: 1 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 1 hit for monomerid = 50071964   

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)	BDBM50071964 ((R)-2-{[1-((S)-2-{(2S,3S)-2-[(R)-2-((S)-2-Acetylam...) Show SMILES CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OC Show InChI InChI=1S/C32H52N6O12/c1-8-11-19(32(49)50-7)34-29(46)22-12-10-13-38(22)31(48)25(16(3)4)36-30(47)26(17(5)9-2)37-28(45)21(15-24(42)43)35-27(44)20(14-23(40)41)33-18(6)39/h16-17,19-22,25-26H,8-15H2,1-7H3,(H,33,39)(H,34,46)(H,35,44)(H,36,47)(H,37,45)(H,40,41)(H,42,43)/t17-,19+,20-,21+,22-,25-,26-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of hepatitis C virus (HCV) NS3 protease.				Bioorg Med Chem Lett 8: 2719-24 (1999) BindingDB Entry DOI: 10.7270/Q2V69HRX
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