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Target
Isoform C of Beta-secretase 1 (BACE-I-457)
Ligand
BDBM113298
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
2.1±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  US8633212 Publication Date 1/21/2014 
Target
Name:
Isoform C of Beta-secretase 1 (BACE-I-457)
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE) | Beta-secretase 1 (BACE-I-457) | KIAA1149
Type:
Enzyme
Mol. Mass.:
51006.30
Organism:
Homo sapiens (Human)
Description:
P56817-3
Residue:
457
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWCCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM113298
Synonyms:
US10336717, Compound 76 | US8633212, 76 | US9212153, 76
Type:
Small organic molecule
Emp. Form.:
C23H27N3O2
Mol. Mass.:
377.4794
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |t:16,(8.4,-1.61,;7.47,-2.84,;5.94,-2.65,;4.45,-3.05,;3.67,-1.72,;2.33,-.97,;1.42,-2.21,;-.04,-1.74,;-1.37,-2.51,;-2.71,-1.74,;-2.71,-.2,;-1.37,.57,;-.04,-.2,;1.42,.28,;.18,1.18,;.65,2.65,;-.12,3.98,;2.19,2.65,;2.96,3.98,;2.67,1.18,;4,.41,;-4.04,.57,;-5.38,1.34,;-6.71,2.11,;-7.48,3.45,;-8.25,2.11,;3.82,-.57,;4.59,-1.9,)|
Structure:
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