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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314170   
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))
BDBM50314170
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperidin-1-yl)ethylthio...)
Show SMILES CC1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C34H49F3N6O3S2/c1-25-8-16-40(17-9-25)21-22-47-31-23-26(6-7-29(31)34(35,36)37)33-28-24-41(48(2,45)46)20-12-30(28)43(38-33)15-4-13-39-18-10-27(11-19-39)42-14-3-5-32(42)44/h6-7,23,25,27H,3-5,8-22,24H2,1-2H3
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Article
PubMed
n/an/a 110n/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
Cathepsin S


(Homo sapiens (Human))
BDBM50314170
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperidin-1-yl)ethylthio...)
Show SMILES CC1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C34H49F3N6O3S2/c1-25-8-16-40(17-9-25)21-22-47-31-23-26(6-7-29(31)34(35,36)37)33-28-24-41(48(2,45)46)20-12-30(28)43(38-33)15-4-13-39-18-10-27(11-19-39)42-14-3-5-32(42)44/h6-7,23,25,27H,3-5,8-22,24H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 810n/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