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BDBM3900 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-[({[(1S)-1-(4-bromophenyl)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 41

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)c1ccc(Br)cc1

InChI Key: InChIKey=KUAKTWAFOGVPTF-NEFHVEOBSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 3900   
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)		BDBM3900
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)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C46H65BrN8O12/c1-8-21-55(46(66)48-28(6)31-15-17-32(47)18-16-31)53-43(63)36-22-33(67-25-30-13-11-10-12-14-30)24-54(36)45(65)39(26(3)4)51-44(64)40(27(5)9-2)52-41(61)34(19-20-37(57)58)50-42(62)35(23-38(59)60)49-29(7)56/h10-18,26-28,33-36,39-40H,8-9,19-25H2,1-7H3,(H,48,66)(H,49,56)(H,50,62)(H,51,64)(H,52,61)(H,53,63)(H,57,58)(H,59,60)/t27-,28-,33+,34+,35-,36-,39-,40-/m0/s1
PDB
MMDB

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Similars
Article
PubMed
n/an/a 72n/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