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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299200   
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))
BDBM50299200
PNG
((R)-2-(4-((2-chloro-5-(5-(methylsulfonyl)-1-(3-mor...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CN[C@@H](CO)c2ccccc2)cc1
Show InChI InChI=1S/C37H42ClN5O4S/c1-48(45,46)42-19-16-36-33(26-42)37(40-43(36)18-5-17-41-20-22-47-23-21-41)32-14-15-34(38)31(24-32)13-12-28-8-10-29(11-9-28)25-39-35(27-44)30-6-3-2-4-7-30/h2-4,6-11,14-15,24,35,39,44H,5,16-23,25-27H2,1H3/t35-/m0/s1
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Article
PubMed
n/an/a 100n/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))
BDBM50299200
PNG
((R)-2-(4-((2-chloro-5-(5-(methylsulfonyl)-1-(3-mor...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CN[C@@H](CO)c2ccccc2)cc1
Show InChI InChI=1S/C37H42ClN5O4S/c1-48(45,46)42-19-16-36-33(26-42)37(40-43(36)18-5-17-41-20-22-47-23-21-41)32-14-15-34(38)31(24-32)13-12-28-8-10-29(11-9-28)25-39-35(27-44)30-6-3-2-4-7-30/h2-4,6-11,14-15,24,35,39,44H,5,16-23,25-27H2,1H3/t35-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.70E+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