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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314201   
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))
BDBM50314201
PNG
((R)-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2C[C@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H41F4N5O3S2/c1-43(40,41)37-14-9-26-24(20-37)28(34-38(26)19-23(39)18-36-10-3-2-4-11-36)21-5-6-25(29(31,32)33)27(17-21)42-16-15-35-12-7-22(30)8-13-35/h5-6,17,22-23,39H,2-4,7-16,18-20H2,1H3/t23-/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 395n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314201
PNG
((R)-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2C[C@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H41F4N5O3S2/c1-43(40,41)37-14-9-26-24(20-37)28(34-38(26)19-23(39)18-36-10-3-2-4-11-36)21-5-6-25(29(31,32)33)27(17-21)42-16-15-35-12-7-22(30)8-13-35/h5-6,17,22-23,39H,2-4,7-16,18-20H2,1H3/t23-/m1/s1
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 L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by western blot analysis


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair