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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50323071   
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))
BDBM50323071
PNG
(4-(4-isopropoxy-3-(trifluoromethyl)phenyl)-6-propy...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3N3O/c1-4-5-13-9-15(24-17(10-22)23-13)12-6-7-16(25-11(2)3)14(8-12)18(19,20)21/h6-9,11H,4-5H2,1-3H3
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair