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BDBM3905 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[pentan-3-yl({[(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 46

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

InChI Key: InChIKey=NPYRRMWSOXRKOJ-YUSWYZHFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3905   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus)		BDBM3905
PNG
((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(CC)CC)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1 |r|
Show InChI InChI=1S/C48H70N8O12/c1-9-29(6)42(53-43(62)36(22-23-39(58)59)51-44(63)37(25-40(60)61)50-31(8)57)46(65)52-41(28(4)5)47(66)55-26-35(68-27-32-18-14-12-15-19-32)24-38(55)45(64)54-56(34(10-2)11-3)48(67)49-30(7)33-20-16-13-17-21-33/h12-21,28-30,34-38,41-42H,9-11,22-27H2,1-8H3,(H,49,67)(H,50,57)(H,51,63)(H,52,65)(H,53,62)(H,54,64)(H,58,59)(H,60,61)/t29-,30-,35+,36+,37-,38-,41-,42-/m0/s1
PDB
MMDB

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PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.10E+3n/an/an/an/an/an/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