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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314253   
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))
BDBM50314253
PNG
(1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-oxo-2-(piperid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCC(=O)N2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H45F3N6O4S2/c1-48(45,46)40-20-12-28-26(22-40)32(37-42(28)17-6-13-38-18-10-25(11-19-38)41-16-5-7-30(41)43)24-8-9-27(33(34,35)36)29(21-24)47-23-31(44)39-14-3-2-4-15-39/h8-9,21,25H,2-7,10-20,22-23H2,1H3
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PC cid
PC sid
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Article
PubMed
n/an/a 70n/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))
BDBM50314253
PNG
(1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-oxo-2-(piperid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCC(=O)N2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H45F3N6O4S2/c1-48(45,46)40-20-12-28-26(22-40)32(37-42(28)17-6-13-38-18-10-25(11-19-38)41-16-5-7-30(41)43)24-8-9-27(33(34,35)36)29(21-24)47-23-31(44)39-14-3-2-4-15-39/h8-9,21,25H,2-7,10-20,22-23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.92E+3n/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