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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50299206   
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))
BDBM50299206
PNG
((S)-1-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)phen...)
Show SMILES CN1CCC(CC1)C1CCN(C[C@H](O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C35H43Cl2N5O3S/c1-39-16-11-26(12-17-39)27-13-18-40(19-14-27)22-31(43)23-42-34-15-20-41(46(2,44)45)24-32(34)35(38-42)29-7-10-33(37)28(21-29)6-3-25-4-8-30(36)9-5-25/h4-5,7-10,21,26-27,31,43H,11-20,22-24H2,1-2H3/t31-/m0/s1
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Article
PubMed
n/an/a 10n/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))
BDBM50299206
PNG
((S)-1-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)phen...)
Show SMILES CN1CCC(CC1)C1CCN(C[C@H](O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C35H43Cl2N5O3S/c1-39-16-11-26(12-17-39)27-13-18-40(19-14-27)22-31(43)23-42-34-15-20-41(46(2,44)45)24-32(34)35(38-42)29-7-10-33(37)28(21-29)6-3-25-4-8-30(36)9-5-25/h4-5,7-10,21,26-27,31,43H,11-20,22-24H2,1-2H3/t31-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 720n/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