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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314174   
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))
BDBM50314174
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C28H40F3N5O2S2/c1-40(37,38)35-17-10-25-23(21-35)27(32-36(25)16-7-15-33-13-5-6-14-33)22-8-9-24(28(29,30)31)26(20-22)39-19-18-34-11-3-2-4-12-34/h8-9,20H,2-7,10-19,21H2,1H3
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Article
PubMed
n/an/a 470n/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 inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314174
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C28H40F3N5O2S2/c1-40(37,38)35-17-10-25-23(21-35)27(32-36(25)16-7-15-33-13-5-6-14-33)22-8-9-24(28(29,30)31)26(20-22)39-19-18-34-11-3-2-4-12-34/h8-9,20H,2-7,10-19,21H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair