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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50299202'   
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))
BDBM50299202
PNG
((S)-methyl 2-(4-((2-chloro-5-(5-(methylsulfonyl)-1...)
Show SMILES COC(=O)[C@@H](NCc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C38H42ClN5O5S/c1-48-38(45)37(30-7-4-3-5-8-30)40-26-29-11-9-28(10-12-29)13-14-31-25-32(15-16-34(31)39)36-33-27-43(50(2,46)47)20-17-35(33)44(41-36)19-6-18-42-21-23-49-24-22-42/h3-5,7-12,15-16,25,37,40H,6,17-24,26-27H2,1-2H3/t37-/s2
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 120n/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))
BDBM50299202
PNG
((S)-methyl 2-(4-((2-chloro-5-(5-(methylsulfonyl)-1...)
Show SMILES COC(=O)[C@@H](NCc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C38H42ClN5O5S/c1-48-38(45)37(30-7-4-3-5-8-30)40-26-29-11-9-28(10-12-29)13-14-31-25-32(15-16-34(31)39)36-33-27-43(50(2,46)47)20-17-35(33)44(41-36)19-6-18-42-21-23-49-24-22-42/h3-5,7-12,15-16,25,37,40H,6,17-24,26-27H2,1-2H3/t37-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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