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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299195   
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))
BDBM50299195
PNG
(CHEMBL573632 | N-(4-((2-chloro-5-(5-(methylsulfony...)
Show SMILES Cc1ccc(CNCc2ccc(cc2)C#Cc2cc(ccc2Cl)-c2nn(CCCN3CCOCC3)c3CCN(Cc23)S(C)(=O)=O)cc1
Show InChI InChI=1S/C37H42ClN5O3S/c1-28-4-6-30(7-5-28)25-39-26-31-10-8-29(9-11-31)12-13-32-24-33(14-15-35(32)38)37-34-27-42(47(2,44)45)19-16-36(34)43(40-37)18-3-17-41-20-22-46-23-21-41/h4-11,14-15,24,39H,3,16-23,25-27H2,1-2H3
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PC cid
PC sid
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Article
PubMed
n/an/a 350n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay


Bioorg Med Chem Lett 19: 6135-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.013
BindingDB Entry DOI: 10.7270/Q2R49QTP
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50299195
PNG
(CHEMBL573632 | N-(4-((2-chloro-5-(5-(methylsulfony...)
Show SMILES Cc1ccc(CNCc2ccc(cc2)C#Cc2cc(ccc2Cl)-c2nn(CCCN3CCOCC3)c3CCN(Cc23)S(C)(=O)=O)cc1
Show InChI InChI=1S/C37H42ClN5O3S/c1-28-4-6-30(7-5-28)25-39-26-31-10-8-29(9-11-31)12-13-32-24-33(14-15-35(32)38)37-34-27-42(47(2,44)45)19-16-36(34)43(40-37)18-3-17-41-20-22-46-23-21-41/h4-11,14-15,24,39H,3,16-23,25-27H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by western blotting


Bioorg Med Chem Lett 19: 6135-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.013
BindingDB Entry DOI: 10.7270/Q2R49QTP
More data for this
Ligand-Target Pair