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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50313463   
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))
BDBM50313463
PNG
(4-propyl-6-(2-(trifluoromethyl)phenyl)pyrimidine-2...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C15H12F3N3/c1-2-5-10-8-13(21-14(9-19)20-10)11-6-3-4-7-12(11)15(16,17)18/h3-4,6-8H,2,5H2,1H3
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PC cid
PC sid
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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 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
Cathepsin S


(Homo sapiens (Human))
BDBM50313463
PNG
(4-propyl-6-(2-(trifluoromethyl)phenyl)pyrimidine-2...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C15H12F3N3/c1-2-5-10-8-13(21-14(9-19)20-10)11-6-3-4-7-12(11)15(16,17)18/h3-4,6-8H,2,5H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH
More data for this
Ligand-Target Pair