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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50331557   
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))
BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.10n/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))
BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 78n/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