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BDBM50093012 (S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-3-carboxy-propionylamino]-3-methyl-pentanoylamino}-3-methyl-butyryl)-4-benzyl-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL307166

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O

InChI Key: InChIKey=BBEQAMZAGHBWFK-RHWOVPMSSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50093012   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50093012
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C38H56N6O12/c1-7-12-25(38(55)56)40-35(52)28-16-24(15-23-13-10-9-11-14-23)19-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(18-30(48)49)41-33(50)26(17-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)

Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair