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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314238   
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))
BDBM50314238
PNG
(CHEMBL1090993 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1ccccn1)-c1ccc(c(SCC(=O)N2CCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H41F3N6O4S2/c1-48(45,46)41-17-11-29-26(21-41)32(24-7-8-27(33(34,35)36)30(18-24)47-22-31(44)40-13-4-5-14-40)38-42(29)20-25(43)19-39-15-9-23(10-16-39)28-6-2-3-12-37-28/h2-3,6-8,12,18,23,25,43H,4-5,9-11,13-17,19-22H2,1H3
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Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314238
PNG
(CHEMBL1090993 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1ccccn1)-c1ccc(c(SCC(=O)N2CCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H41F3N6O4S2/c1-48(45,46)41-17-11-29-26(21-41)32(24-7-8-27(33(34,35)36)30(18-24)47-22-31(44)40-13-4-5-14-40)38-42(29)20-25(43)19-39-15-9-23(10-16-39)28-6-2-3-12-37-28/h2-3,6-8,12,18,23,25,43H,4-5,9-11,13-17,19-22H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 470n/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 accumulation of invariant chain p10li after 24 hrs by Western blot analysis


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair