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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195403
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
2.4±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:
Human
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM195403
Synonyms:
US10336717, Compound 522 | US9212153, 523,Ex. 420
Type:
Small organic molecule
Emp. Form.:
C23H25F2N3O2
Mol. Mass.:
413.4603
SMILES:
CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wD:15.16,5.4,18.24,c:3,(2.1,4.25,;1.33,2.92,;-.21,2.92,;-.98,4.25,;-.68,1.45,;.56,.55,;1.81,1.45,;3.14,2.22,;-.9,.07,;-2.24,.84,;-3.57,.07,;-3.57,-1.47,;-2.24,-2.24,;-.9,-1.47,;.56,-1.94,;1.47,-.7,;2.24,.63,;3.78,.63,;4.55,-.7,;3.78,-2.03,;2.24,-2.03,;6.05,-.7,;6.82,-2.03,;6.05,-3.37,;8.36,-2.03,;-4.9,.84,;-6.24,1.61,;-7.57,2.38,;-8.34,3.71,;-9.11,2.38,)|
Structure:
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