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BDBM3886 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-2-({[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl](propyl)amino}carbamoyl)-4-(benzyloxy)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 27

SMILES: CCCN(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)NCc1ccc2OCOc2c1

InChI Key: InChIKey=LDWPJOSLYTVLDW-JIWJADGLSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3886   
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)		BDBM3886
PNG
((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-2-({[(2H-1,3-ben...)
Show SMILES CCCN(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)NCc1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C46H64N8O14/c1-7-18-54(46(65)47-22-30-14-16-35-36(19-30)68-25-67-35)52-43(62)34-20-31(66-24-29-12-10-9-11-13-29)23-53(34)45(64)39(26(3)4)50-44(63)40(27(5)8-2)51-41(60)32(15-17-37(56)57)49-42(61)33(21-38(58)59)48-28(6)55/h9-14,16,19,26-27,31-34,39-40H,7-8,15,17-18,20-25H2,1-6H3,(H,47,65)(H,48,55)(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,56,57)(H,58,59)/t27-,31+,32+,33-,34-,39-,40-/m0/s1
PDB
MMDB

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Similars
Article
PubMed
n/an/a 500n/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