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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50323258'   
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))
BDBM50323258
PNG
(6-(4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl)-...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(CCCO)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C18H15F3N4O/c1-25-10-23-17-15(9-22)24-14(8-16(17)25)12-5-4-11(3-2-6-26)13(7-12)18(19,20)21/h4-5,7-8,10,26H,2-3,6H2,1H3
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Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323258
PNG
(6-(4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl)-...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(CCCO)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C18H15F3N4O/c1-25-10-23-17-15(9-22)24-14(8-16(17)25)12-5-4-11(3-2-6-26)13(7-12)18(19,20)21/h4-5,7-8,10,26H,2-3,6H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 234n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...


US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair