BDBM3901 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[methyl({[(1S)-1-phenylethyl]carbamoyl})amino]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acid::Azapeptide-based compound 42

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NN(C)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1

InChI Key: InChIKey=BJNLEYZJCBQQNV-OKIAJNCWSA-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 = 3901   

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
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus)	BDBM3901 ((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NN(C)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1 |r| Show InChI InChI=1S/C44H62N8O12/c1-8-26(4)38(49-39(58)32(19-20-35(54)55)47-40(59)33(22-36(56)57)46-28(6)53)42(61)48-37(25(2)3)43(62)52-23-31(64-24-29-15-11-9-12-16-29)21-34(52)41(60)50-51(7)44(63)45-27(5)30-17-13-10-14-18-30/h9-18,25-27,31-34,37-38H,8,19-24H2,1-7H3,(H,45,63)(H,46,53)(H,47,59)(H,48,61)(H,49,58)(H,50,60)(H,54,55)(H,56,57)/t26-,27-,31+,32+,33-,34-,37-,38-/m0/s1	PDB MMDB GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd.					Assay Description The enzymatic assay was performed in assay buffer containing the enzyme complex (protease and NS4A-derived peptide), substrate DDIVPCSMSYTW/biotin-DD...				J Med Chem 47: 3788-99 (2004) Article DOI: 10.1021/jm049864b BindingDB Entry DOI: 10.7270/Q2125QTZ
					More data for this Ligand-Target Pair