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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1 (BACE)' and Ligand = 'BDBM113246'   
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
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113246
PNG
(US8633212, 24 | US9212153, 24)
Show SMILES CCOC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H29N3O2/c1-3-27-19-10-12-22(13-11-19)15-18-9-8-17(7-6-16-4-5-16)14-20(18)23(22)25-21(24)26(2)28-23/h8-9,14,16,19H,3-5,10-13,15H2,1-2H3,(H2,24,25)
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 21n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair