BDBM50093022 (S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-3-carboxy-propionylamino]-3-methyl-pentanoylamino}-3-methyl-butyryl)-4-hydroxy-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL306026

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=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)=O

InChI Key: InChIKey=TYAWOXBEFVTYBN-ILJJGLTCSA-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 = 50093022   

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)	BDBM50093022 ((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=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)=O Show InChI InChI=1S/C31H50N6O13/c1-7-9-18(31(49)50)33-28(46)21-10-17(39)13-37(21)30(48)24(14(3)4)35-29(47)25(15(5)8-2)36-27(45)20(12-23(42)43)34-26(44)19(11-22(40)41)32-16(6)38/h14-15,17-21,24-25,39H,7-13H2,1-6H3,(H,32,38)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)(H,49,50)/t15-,17+,18-,19-,20-,21-,24-,25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)				Bioorg Med Chem Lett 10: 2267-70 (2001) BindingDB Entry DOI: 10.7270/Q2S1831T
					More data for this Ligand-Target Pair