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Target
Isoform C of Beta-secretase 1 (BACE-I-457)
Ligand
BDBM113365
Substrate
n/a
Meas. Tech.
BACE Assay
IC50
21±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:
BDBM113365
Synonyms:
US10336717, Compound 544 | US8633212, 544 | US9212153, 544
Type:
Small organic molecule
Emp. Form.:
C28H35N3O4
Mol. Mass.:
477.5952
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(6.88,-4.35,;6.11,-3.02,;4.57,-3.02,;3.8,-1.68,;2.26,-1.68,;1.49,-3.02,;.59,-4.26,;-.88,-3.79,;-2.21,-4.56,;-3.55,-3.79,;-3.55,-2.25,;-2.21,-1.48,;-.88,-2.25,;.59,-1.77,;-.66,-.87,;-.18,.6,;-.95,1.93,;1.36,.6,;2.45,1.69,;3.93,1.29,;5.02,2.38,;4.62,3.87,;6.51,1.98,;7.6,3.07,;9.09,2.67,;7.2,4.56,;1.83,-.87,;3.37,-.87,;-4.88,-1.48,;-6.21,-.71,;-7.55,.06,;-8.32,1.4,;-9.09,.06,;2.26,-4.35,;3.8,-4.35,)|
Structure:
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