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BDBM50093015 (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-(3-methyl-benzyloxy)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL74584

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@H](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)OCc1cccc(C)c1)C(O)=O

InChI Key: InChIKey=PQYIYDHVCJUEIF-QBNRJVCRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50093015   
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)		BDBM50093015
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](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)OCc1cccc(C)c1)C(O)=O
Show InChI InChI=1S/C39H58N6O13/c1-8-11-26(39(56)57)41-36(53)29-15-25(58-19-24-13-10-12-21(5)14-24)18-45(29)38(55)32(20(3)4)43-37(54)33(22(6)9-2)44-35(52)28(17-31(49)50)42-34(51)27(16-30(47)48)40-23(7)46/h10,12-14,20,22,25-29,32-33H,8-9,11,15-19H2,1-7H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.50E+3n/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