BDBM3902 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[ethyl({[(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 43

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(CC)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1

InChI Key: InChIKey=NNNSRTOOTNLZLC-DQPRJFCNSA-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 = 3902   

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)	BDBM3902 ((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(CC)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1 |r| Show InChI InChI=1S/C45H64N8O12/c1-8-27(5)39(50-40(59)33(20-21-36(55)56)48-41(60)34(23-37(57)58)47-29(7)54)43(62)49-38(26(3)4)44(63)52-24-32(65-25-30-16-12-10-13-17-30)22-35(52)42(61)51-53(9-2)45(64)46-28(6)31-18-14-11-15-19-31/h10-19,26-28,32-35,38-39H,8-9,20-25H2,1-7H3,(H,46,64)(H,47,54)(H,48,60)(H,49,62)(H,50,59)(H,51,61)(H,55,56)(H,57,58)/t27-,28-,32+,33+,34-,35-,38-,39-/m0/s1	PDB MMDB GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	85	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