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BDBM3898 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[propyl({[(1S)-1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]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 39

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)c1nnn[nH]1

InChI Key: InChIKey=SDFIBSSAECGDIK-CCUZWLCDSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3898   
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)		BDBM3898
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)c1nnn[nH]1 |r|
Show InChI InChI=1S/C41H62N12O12/c1-8-17-53(41(64)42-24(6)35-47-50-51-48-35)49-38(61)30-18-27(65-21-26-13-11-10-12-14-26)20-52(30)40(63)33(22(3)4)45-39(62)34(23(5)9-2)46-36(59)28(15-16-31(55)56)44-37(60)29(19-32(57)58)43-25(7)54/h10-14,22-24,27-30,33-34H,8-9,15-21H2,1-7H3,(H,42,64)(H,43,54)(H,44,60)(H,45,62)(H,46,59)(H,49,61)(H,55,56)(H,57,58)(H,47,48,50,51)/t23-,24-,27+,28+,29-,30-,33-,34-/m0/s1
PDB
MMDB

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Similars
Article
PubMed
n/an/a 860n/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