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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50323089   
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))
BDBM50323089
PNG
(9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluo...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1
Show InChI InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323089
PNG
(9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluo...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1
Show InChI InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair