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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195411
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:
BDBM195411
Synonyms:
US9212153, 541,Ex. 427
Type:
Small organic molecule
Emp. Form.:
C21H30N4O2
Mol. Mass.:
370.4885
SMILES:
CCCNc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:19,(-14.05,5.92,;-12.71,6.69,;-11.38,5.92,;-10.05,6.69,;-8.71,5.92,;-8.71,4.38,;-7.38,3.61,;-6.04,4.38,;-4.58,3.9,;-3.67,5.15,;-2.2,4.69,;-1.19,3.52,;.18,4.21,;-1.29,4.67,;-2.3,5.84,;1.27,3.12,;2.76,3.52,;-4.58,6.39,;-5.48,7.64,;-4.58,8.88,;-5.35,10.22,;-3.11,8.41,;-1.78,9.18,;-3.11,6.87,;-1.63,6.47,;-6.04,5.92,;-7.38,6.69,)|
Structure:
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