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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195158
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
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:
BDBM195158
Synonyms:
US10336717, Compound 224 | US9212153, 221,Ex. 179
Type:
Small organic molecule
Emp. Form.:
C24H31N3O2
Mol. Mass.:
393.5218
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)|
Structure:
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