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BDBM3904 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[pentyl({[(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 45

SMILES: CCCCCN(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1

InChI Key: InChIKey=OFYCIMYEZGXNRV-UOCYIBCNSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3904   
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)		BDBM3904
PNG
((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-...)
Show SMILES CCCCCN(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C48H70N8O12/c1-8-10-17-24-56(48(67)49-31(6)34-20-15-12-16-21-34)54-45(64)38-25-35(68-28-33-18-13-11-14-19-33)27-55(38)47(66)41(29(3)4)52-46(65)42(30(5)9-2)53-43(62)36(22-23-39(58)59)51-44(63)37(26-40(60)61)50-32(7)57/h11-16,18-21,29-31,35-38,41-42H,8-10,17,22-28H2,1-7H3,(H,49,67)(H,50,57)(H,51,63)(H,52,65)(H,53,62)(H,54,64)(H,58,59)(H,60,61)/t30-,31-,35+,36+,37-,38-,41-,42-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 490n/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