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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314244   
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))
BDBM50314244
PNG
(CHEMBL1090986 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES OC(CN1CCC(CC1)c1ccccn1)Cn1nc(c2CNCCc12)-c1ccc(c(SCC(=O)N2CCCC2)c1)C(F)(F)F
Show InChI InChI=1/C32H39F3N6O2S/c33-32(34,35)26-7-6-23(17-29(26)44-21-30(43)40-13-3-4-14-40)31-25-18-36-12-8-28(25)41(38-31)20-24(42)19-39-15-9-22(10-16-39)27-5-1-2-11-37-27/h1-2,5-7,11,17,22,24,36,42H,3-4,8-10,12-16,18-21H2
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Article
PubMed
n/an/a 60n/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
Cathepsin S


(Homo sapiens (Human))
BDBM50314244
PNG
(CHEMBL1090986 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES OC(CN1CCC(CC1)c1ccccn1)Cn1nc(c2CNCCc12)-c1ccc(c(SCC(=O)N2CCCC2)c1)C(F)(F)F
Show InChI InChI=1/C32H39F3N6O2S/c33-32(34,35)26-7-6-23(17-29(26)44-21-30(43)40-13-3-4-14-40)31-25-18-36-12-8-28(25)41(38-31)20-24(42)19-39-15-9-22(10-16-39)27-5-1-2-11-37-27/h1-2,5-7,11,17,22,24,36,42H,3-4,8-10,12-16,18-21H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 60n/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