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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50401816'   
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))		BDBM50401816
PNG
(CHEMBL2207589)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cccnc1 |r|
Show InChI InChI=1S/C19H22N6O/c20-13-19(8-9-19)25-12-16(23-24-25)17(14-5-2-1-3-6-14)22-18(26)15-7-4-10-21-11-15/h4,7,10-12,14,17H,1-3,5-6,8-9H2,(H,22,26)/t17-/m0/s1
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Article
PubMed
n/an/a 8.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair