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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314163   
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))
BDBM50314163
PNG
(1-(1-(3-(3-(3-(2-(benzylamino)ethylthio)-4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCNCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
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Article
PubMed
n/an/a 460n/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))
BDBM50314163
PNG
(1-(1-(3-(3-(3-(2-(benzylamino)ethylthio)-4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCNCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 700n/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