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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50223935'   
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))		BDBM50223935
PNG
(CHEMBL399842 | N-(4-((2-cyano-7-neopentyl-7H-pyrro...)
Show SMILES CC(C)(C)Cn1c(Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C21H22F3N5O2S/c1-20(2,3)12-29-17(9-15-11-26-18(10-25)27-19(15)29)8-14-4-6-16(7-5-14)28-32(30,31)13-21(22,23)24/h4-7,9,11,28H,8,12-13H2,1-3H3
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n/an/a 440n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair