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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50169497'   
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))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair