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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299186   
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))
BDBM50299186
PNG
(CHEMBL573418 | methyl 1-(3-(3-(4-chloro-3-((4-chlo...)
Show SMILES COC(=O)C1CCN(CC(O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C31H34Cl2N4O5S/c1-42-31(39)22-11-14-35(15-12-22)18-26(38)19-37-29-13-16-36(43(2,40)41)20-27(29)30(34-37)24-7-10-28(33)23(17-24)6-3-21-4-8-25(32)9-5-21/h4-5,7-10,17,22,26,38H,11-16,18-20H2,1-2H3
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PC cid
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Article
PubMed
n/an/a 20n/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))
BDBM50299186
PNG
(CHEMBL573418 | methyl 1-(3-(3-(4-chloro-3-((4-chlo...)
Show SMILES COC(=O)C1CCN(CC(O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C31H34Cl2N4O5S/c1-42-31(39)22-11-14-35(15-12-22)18-26(38)19-37-29-13-16-36(43(2,40)41)20-27(29)30(34-37)24-7-10-28(33)23(17-24)6-3-21-4-8-25(32)9-5-21/h4-5,7-10,17,22,26,38H,11-16,18-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+4n/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