Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM113274
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
505.8±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:
BDBM113274
Synonyms:
US10336717, Compound 52 | US8633212, 52 | US9212153, 52
Type:
Small organic molecule
Emp. Form.:
C25H28N4O2
Mol. Mass.:
416.5154
SMILES:
COC1CCC2(CC1)CCc1ccc(cc1C21ON(C)C(N)=N1)-c1cccc(c1)C#N |c:24,(8.7,.25,;7.93,-1.08,;6.39,-1.08,;5.62,-2.42,;4.08,-2.42,;3.31,-1.08,;4.08,.25,;5.62,.25,;3.31,-2.62,;1.97,-3.39,;.64,-2.62,;-.69,-3.39,;-2.03,-2.62,;-2.03,-1.08,;-.69,-.31,;.64,-1.08,;1.97,-.31,;3.22,.59,;2.74,2.06,;3.51,3.39,;1.2,2.06,;.43,3.39,;.73,.59,;-3.36,-.31,;-3.36,1.23,;-4.7,2,;-6.03,1.23,;-6.03,-.31,;-4.7,-1.08,;-7.36,-1.08,;-8.7,-1.85,)|
Structure:
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