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BDBM3899 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-[({[(1S)-1-(naphthalen-1-yl)ethyl]carbamoyl}(propyl)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 40

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)N[C@@H](C)c1cccc2ccccc12

InChI Key: InChIKey=PEMJIWVJFZGEMI-CSXAFLRESA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3899   
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)		BDBM3899
PNG
((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-...)
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)N[C@@H](C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C50H68N8O12/c1-8-24-58(50(69)51-31(6)36-21-15-19-34-18-13-14-20-37(34)36)56-47(66)40-25-35(70-28-33-16-11-10-12-17-33)27-57(40)49(68)43(29(3)4)54-48(67)44(30(5)9-2)55-45(64)38(22-23-41(60)61)53-46(65)39(26-42(62)63)52-32(7)59/h10-21,29-31,35,38-40,43-44H,8-9,22-28H2,1-7H3,(H,51,69)(H,52,59)(H,53,65)(H,54,67)(H,55,64)(H,56,66)(H,60,61)(H,62,63)/t30-,31-,35+,38+,39-,40-,43-,44-/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