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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50314194'   
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))
BDBM50314194
PNG
((+/-)-1-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1/C33H47F3N6O4S2/c1-48(45,46)40-17-11-29-27(23-40)32(24-7-8-28(33(34,35)36)30(20-24)47-19-18-38-12-3-2-4-13-38)37-42(29)22-26(43)21-39-15-9-25(10-16-39)41-14-5-6-31(41)44/h7-8,20,25-26,43H,2-6,9-19,21-23H2,1H3
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PC cid
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Article
PubMed
n/an/a 40n/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))
BDBM50314194
PNG
((+/-)-1-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1/C33H47F3N6O4S2/c1-48(45,46)40-17-11-29-27(23-40)32(24-7-8-28(33(34,35)36)30(20-24)47-19-18-38-12-3-2-4-13-38)37-42(29)22-26(43)21-39-15-9-25(10-16-39)41-14-5-6-31(41)44/h7-8,20,25-26,43H,2-6,9-19,21-23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 152n/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