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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50331565   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50331565
PNG
(2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)b...)
Show SMILES CCC(NC(=O)c1cccc(c1OC)C(F)(F)F)C=O
Show InChI InChI=1S/C13H14F3NO3/c1-3-8(7-18)17-12(19)9-5-4-6-10(11(9)20-2)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 692n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair