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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195103
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
4.8±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:
Human
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM195103
Synonyms:
US10336717, Compound 162 | US9212153, 161,Ex. 124
Type:
Small organic molecule
Emp. Form.:
C26H29F3N4O2
Mol. Mass.:
486.5293
SMILES:
COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |r,wD:13.15,t:16,(10.04,-10.69,;8.56,-10.29,;8.16,-8.81,;6.67,-9.2,;5.89,-7.88,;4.55,-7.13,;3.64,-8.37,;2.18,-7.9,;.84,-8.67,;-.49,-7.9,;-.49,-6.36,;.84,-5.59,;2.18,-6.36,;3.64,-5.88,;2.74,-4.64,;3.64,-3.39,;2.87,-2.06,;5.11,-3.87,;6.44,-3.1,;7.77,-3.87,;6.44,-1.56,;5.11,-5.41,;6.44,-6.18,;-1.82,-5.59,;-3.16,-6.36,;-4.49,-5.59,;-4.49,-4.05,;-3.16,-3.28,;-1.82,-4.05,;-3.16,-1.74,;-1.82,-.97,;-4.49,-.97,;-1.82,-2.51,;6.04,-6.73,;6.81,-8.06,)|
Structure:
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