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BDBM3881 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[(1S)-1-carboxybutyl]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 22

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

InChI Key: InChIKey=AUECKNIWQAGLTA-CJCTWVLJSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3881   
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)		BDBM3881
PNG
((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-...)
Show SMILES CCC[C@H](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)=O |r|
Show InChI InChI=1S/C39H58N6O13/c1-7-12-27(39(56)57)42-36(53)29-17-25(58-20-24-13-10-9-11-14-24)19-45(29)38(55)32(21(3)4)43-37(54)33(22(5)8-2)44-34(51)26(15-16-30(47)48)41-35(52)28(18-31(49)50)40-23(6)46/h9-11,13-14,21-22,25-29,32-33H,7-8,12,15-20H2,1-6H3,(H,40,46)(H,41,52)(H,42,53)(H,43,54)(H,44,51)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26+,27-,28-,29-,32-,33-/m0/s1
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Article
PubMed
n/an/a 600n/an/an/an/a7.523



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