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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Nonstructural protein NS3-4A' and Ligand = 'BDBM50037468'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037468
PNG
(CHEMBL3125046)
Show SMILES COc1cc(Oc2ccc(cc2C=C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1 |r|
Show InChI InChI=1/C44H52N6O9S/c1-10-12-18-25-60(55,56)50-39(51)31-21-16-17-22-32(31)45-40(52)36(48-41(53)37(43(3,4)5)49-42(54)59-44(6,7)8)30-23-24-33(28(11-2)26-30)58-35-27-34(57-9)46-38(47-35)29-19-14-13-15-20-29/h10-11,13-17,19-24,26-27,36-37H,1-2,12,18,25H2,3-9H3,(H,45,52)(H,48,53)(H,49,54)(H,50,51)/t36-,37+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair