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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50331555   
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))
BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 2.30n/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
Cathepsin S


(Homo sapiens (Human))
BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting


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