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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314233   
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))
BDBM50314233
PNG
(CHEMBL1090997 | rac-4-(1-(2-hydroxy-3-(5-(methylsu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCC(=O)N2CCOCC2)c1)C(F)(F)F
Show InChI InChI=1/C36H43F3N6O7S2/c1-54(49,50)43-13-10-29-27(21-43)35(24-6-7-28(36(37,38)39)32(18-24)53-23-34(48)42-14-16-51-17-15-42)40-44(29)20-26(46)19-41-11-8-25(9-12-41)45-30-4-2-3-5-31(30)52-22-33(45)47/h2-7,18,25-26,46H,8-17,19-23H2,1H3
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 10n/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))
BDBM50314233
PNG
(CHEMBL1090997 | rac-4-(1-(2-hydroxy-3-(5-(methylsu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCC(=O)N2CCOCC2)c1)C(F)(F)F
Show InChI InChI=1/C36H43F3N6O7S2/c1-54(49,50)43-13-10-29-27(21-43)35(24-6-7-28(36(37,38)39)32(18-24)53-23-34(48)42-14-16-51-17-15-42)40-44(29)20-26(46)19-41-11-8-25(9-12-41)45-30-4-2-3-5-31(30)52-22-33(45)47/h2-7,18,25-26,46H,8-17,19-23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 910n/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