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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314230   
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))
BDBM50314230
PNG
(CHEMBL1091324 | N-benzyl-2-(5-(5-(methylsulfonyl)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCC(=O)NCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H43F3N6O4S2/c1-50(47,48)42-20-14-30-28(23-42)34(40-44(30)17-6-15-41-18-12-27(13-19-41)43-16-5-9-33(43)46)26-10-11-29(35(36,37)38)31(21-26)49-24-32(45)39-22-25-7-3-2-4-8-25/h2-4,7-8,10-11,21,27H,5-6,9,12-20,22-24H2,1H3,(H,39,45)
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PC cid
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Article
PubMed
n/an/a 370n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314230
PNG
(CHEMBL1091324 | N-benzyl-2-(5-(5-(methylsulfonyl)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCC(=O)NCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H43F3N6O4S2/c1-50(47,48)42-20-14-30-28(23-42)34(40-44(30)17-6-15-41-18-12-27(13-19-41)43-16-5-9-33(43)46)26-10-11-29(35(36,37)38)31(21-26)49-24-32(45)39-22-25-7-3-2-4-8-25/h2-4,7-8,10-11,21,27H,5-6,9,12-20,22-24H2,1H3,(H,39,45)
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& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair