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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299187   
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))
BDBM50299187
PNG
(1-(3-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)pheny...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)C(N)=O)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C30H33Cl2N5O4S/c1-42(40,41)36-15-12-28-26(19-36)29(34-37(28)18-25(38)17-35-13-10-21(11-14-35)30(33)39)23-6-9-27(32)22(16-23)5-2-20-3-7-24(31)8-4-20/h3-4,6-9,16,21,25,38H,10-15,17-19H2,1H3,(H2,33,39)
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PC cid
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Article
PubMed
n/an/a 110n/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))
BDBM50299187
PNG
(1-(3-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)pheny...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)C(N)=O)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C30H33Cl2N5O4S/c1-42(40,41)36-15-12-28-26(19-36)29(34-37(28)18-25(38)17-35-13-10-21(11-14-35)30(33)39)23-6-9-27(32)22(16-23)5-2-20-3-7-24(31)8-4-20/h3-4,6-9,16,21,25,38H,10-15,17-19H2,1H3,(H2,33,39)
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