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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299196   
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))
BDBM50299196
PNG
(CHEMBL573657 | N-(4-((2-chloro-5-(5-(methylsulfony...)
Show SMILES COc1ccc(CNCc2ccc(cc2)C#Cc2cc(ccc2Cl)-c2nn(CCCN3CCOCC3)c3CCN(Cc23)S(C)(=O)=O)cc1
Show InChI InChI=1S/C37H42ClN5O4S/c1-46-33-13-9-30(10-14-33)26-39-25-29-6-4-28(5-7-29)8-11-31-24-32(12-15-35(31)38)37-34-27-42(48(2,44)45)19-16-36(34)43(40-37)18-3-17-41-20-22-47-23-21-41/h4-7,9-10,12-15,24,39H,3,16-23,25-27H2,1-2H3
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 230n/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))
BDBM50299196
PNG
(CHEMBL573657 | N-(4-((2-chloro-5-(5-(methylsulfony...)
Show SMILES COc1ccc(CNCc2ccc(cc2)C#Cc2cc(ccc2Cl)-c2nn(CCCN3CCOCC3)c3CCN(Cc23)S(C)(=O)=O)cc1
Show InChI InChI=1S/C37H42ClN5O4S/c1-46-33-13-9-30(10-14-33)26-39-25-29-6-4-28(5-7-29)8-11-31-24-32(12-15-35(31)38)37-34-27-42(48(2,44)45)19-16-36(34)43(40-37)18-3-17-41-20-22-47-23-21-41/h4-7,9-10,12-15,24,39H,3,16-23,25-27H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 820n/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