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BDBM50093014 (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-phenyl-propyl)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL309808

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)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=WYSQHTQGHJCNQT-LITSJWCXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50093014   
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)		BDBM50093014
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](CCCc2ccccc2)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/C40H60N6O12/c1-7-13-27(40(57)58)42-37(54)30-18-26(17-12-16-25-14-10-9-11-15-25)21-46(30)39(56)33(22(3)4)44-38(55)34(23(5)8-2)45-36(53)29(20-32(50)51)43-35(52)28(19-31(48)49)41-24(6)47/h9-11,14-15,22-23,26-30,33-34H,7-8,12-13,16-21H2,1-6H3,(H,41,47)(H,42,54)(H,43,52)(H,44,55)(H,45,53)(H,48,49)(H,50,51)(H,57,58)/t23-,26+,27-,28-,29-,30-,33-,34-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.30E+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