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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314235   
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))
BDBM50314235
PNG
(CHEMBL1090995 | rac-2-(5-(1-(3-(4-(3-methyl-1,2,4-...)
Show SMILES Cc1noc(n1)C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(c(SCC(=O)N3CCOCC3)c2)C(F)(F)F)CC1
Show InChI InChI=1S/C31H40F3N7O5S2/c1-21-35-30(46-37-21)22-6-11-38(12-7-22)9-3-10-41-26-8-13-40(48(2,43)44)19-24(26)29(36-41)23-4-5-25(31(32,33)34)27(18-23)47-20-28(42)39-14-16-45-17-15-39/h4-5,18,22H,3,6-17,19-20H2,1-2H3
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/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))
BDBM50314235
PNG
(CHEMBL1090995 | rac-2-(5-(1-(3-(4-(3-methyl-1,2,4-...)
Show SMILES Cc1noc(n1)C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(c(SCC(=O)N3CCOCC3)c2)C(F)(F)F)CC1
Show InChI InChI=1S/C31H40F3N7O5S2/c1-21-35-30(46-37-21)22-6-11-38(12-7-22)9-3-10-41-26-8-13-40(48(2,43)44)19-24(26)29(36-41)23-4-5-25(31(32,33)34)27(18-23)47-20-28(42)39-14-16-45-17-15-39/h4-5,18,22H,3,6-17,19-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.46E+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