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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50331554   
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))
BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
PDB
MMDB

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Similars

Article
PubMed
n/an/a>1.00E+4n/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