Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM113250
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
41.7±n/a nM
Comments
extracted
Citation
 Cacatian, S; Claremon, DA; Dillard, LW; Fuchs, K; Heine, N; Jia, L; Leftheris, K; McKeever, B; Morales-Ramos, A; Singh, SB; Venkatraman, S; Wu, G; Wu, Z; Xu, Z; Yuan, J; Zheng, Y Inhibitors of beta-secretase US Patent  US9212153 Publication Date 12/15/2015 
Target
Name:
Beta-secretase 1 [1-458]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (aa 1-458) | KIAA1149
Type:
n/a
Mol. Mass.:
50753.53
Organism:
Homo sapiens (Human)
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM113250
Synonyms:
US10336717, Compound 28 | US8633212, 28 | US9212153, 28
Type:
Small organic molecule
Emp. Form.:
C25H28N4O2
Mol. Mass.:
416.5154
SMILES:
CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |r,wD:6.6,3.2,c:21,(8.44,.84,;7.67,-.5,;6.13,-.5,;4.79,.27,;3.31,-.15,;1.82,.27,;1.05,-1.06,;.58,-2.53,;-.96,-2.53,;-1.99,-3.67,;-3.5,-3.35,;-3.98,-1.88,;-2.94,-.74,;-1.44,-1.06,;-.19,-.16,;.71,1.09,;-.19,2.34,;.58,3.67,;-1.66,1.86,;-2.99,2.63,;-1.66,.32,;-5.46,-1.49,;-6.55,-2.58,;-8.04,-2.18,;-8.44,-.69,;-7.35,.4,;-5.86,0,;-7.75,1.89,;-8.15,3.37,;2.53,-.64,;4.02,-1.06,)|
Structure:
Search PDB for entries with ligand similarity: