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BDBM3906 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[(2-methylpropyl)({[(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 47

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

InChI Key: InChIKey=HJEOJVPSXFGEDM-VIPNNZIHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3906   
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)		BDBM3906
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(CC(C)C)C(=O)N[C@@H](C)c1ccccc1)OCc1ccccc1 |r|
Show InChI InChI=1S/C47H68N8O12/c1-9-29(6)41(52-42(61)35(20-21-38(57)58)50-43(62)36(23-39(59)60)49-31(8)56)45(64)51-40(28(4)5)46(65)54-25-34(67-26-32-16-12-10-13-17-32)22-37(54)44(63)53-55(24-27(2)3)47(66)48-30(7)33-18-14-11-15-19-33/h10-19,27-30,34-37,40-41H,9,20-26H2,1-8H3,(H,48,66)(H,49,56)(H,50,62)(H,51,64)(H,52,61)(H,53,63)(H,57,58)(H,59,60)/t29-,30-,34+,35+,36-,37-,40-,41-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.40E+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