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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50221215   
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))
BDBM50221215
PNG
(1-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2cc[n+]([O-])cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,33,39H,6-7,9-11,13,15-16,18H2,1H3
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Article
PubMed
n/an/a 200n/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 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221215
PNG
(1-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2cc[n+]([O-])cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,33,39H,6-7,9-11,13,15-16,18H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair