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Target
Isoform C of Beta-secretase 1 (BACE-I-457)
Ligand
BDBM113377
Substrate
n/a
Meas. Tech.
BACE Assay
IC50
11.7±n/a nM
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:
BDBM113377
Synonyms:
US10336717, Compound 561 | US8633212, 561 | US9212153, 561
Type:
Small organic molecule
Emp. Form.:
C23H30F3N3O3
Mol. Mass.:
453.4978
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.77,;7.11,-2.43,;5.57,-2.43,;4.8,-1.1,;3.26,-1.1,;2.49,-2.43,;1.59,-3.68,;.12,-3.2,;-1.21,-3.97,;-2.55,-3.2,;-2.55,-1.66,;-3.88,-.89,;-5.21,-1.66,;-6.55,-.89,;-7.88,-1.66,;-6.55,.65,;-1.21,-.89,;.12,-1.66,;1.59,-1.19,;.12,-.71,;.12,.83,;-1.21,1.6,;1.59,1.31,;2.36,2.64,;3.9,2.64,;4.67,3.97,;4.67,1.31,;3.13,3.97,;2.49,.06,;4.03,.06,;3.26,-3.77,;4.8,-3.77,)|
Structure:
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