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BDBM3895 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-({[(1S)-2,3-dihydro-1H-inden-1-ylcarbamoyl](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 36

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]1CCc2ccccc12

InChI Key: InChIKey=GVPZRPVQAAJXNU-BMRXTTTRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3895   
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)		BDBM3895
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]1CCc2ccccc12 |r|
Show InChI InChI=1S/C47H66N8O12/c1-7-22-55(47(66)50-34-19-18-31-16-12-13-17-33(31)34)53-44(63)37-23-32(67-26-30-14-10-9-11-15-30)25-54(37)46(65)40(27(3)4)51-45(64)41(28(5)8-2)52-42(61)35(20-21-38(57)58)49-43(62)36(24-39(59)60)48-29(6)56/h9-17,27-28,32,34-37,40-41H,7-8,18-26H2,1-6H3,(H,48,56)(H,49,62)(H,50,66)(H,51,64)(H,52,61)(H,53,63)(H,57,58)(H,59,60)/t28-,32+,34-,35+,36-,37-,40-,41-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 100n/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