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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195244
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
9.2±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:
Homo sapiens (Human)
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM195244
Synonyms:
US9212153, 309,Ex. 258
Type:
Small organic molecule
Emp. Form.:
C25H31N3O3
Mol. Mass.:
421.5319
SMILES:
COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:6,(-18.82,-1.36,;-20.31,-.96,;-21.4,-2.05,;-22.89,-1.65,;-23.98,-2.74,;-25.44,-2.26,;-26.21,-.93,;-26.35,-3.51,;-25.44,-4.75,;-23.98,-4.28,;-22.49,-4.68,;-26.91,-5.23,;-28.24,-4.46,;-29.57,-5.23,;-29.57,-6.77,;-28.24,-7.54,;-26.91,-6.77,;-25.44,-7.24,;-24.54,-6,;-23,-6,;-21.66,-6.76,;-20.57,-5.67,;-22.11,-5.67,;-23.45,-4.91,;-19.48,-6.76,;-17.99,-6.36,;-30.91,-4.46,;-32.24,-3.69,;-33.57,-2.92,;-34.34,-1.59,;-35.11,-2.92,)|
Structure:
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