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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195115
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
23.5±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:
BDBM195115
Synonyms:
US9212153, 174,Ex. 136
Type:
Small organic molecule
Emp. Form.:
C24H33N3O3
Mol. Mass.:
411.5371
SMILES:
COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:18.21,t:22,(4.81,-3.4,;3.32,-3.8,;2.23,-2.71,;.9,-3.48,;-.2,-2.4,;-1.69,-2.02,;-2.6,-3.27,;-4.06,-2.79,;-5.4,-3.56,;-6.73,-2.79,;-6.73,-1.25,;-8.06,-.48,;-9.4,-1.25,;-10.73,-.48,;-12.27,-.48,;-11.5,.85,;-5.4,-.48,;-4.06,-1.25,;-2.6,-.78,;-3.5,.47,;-2.6,1.72,;-3.37,3.05,;-1.13,1.24,;-.04,2.33,;-.44,3.82,;1.44,1.93,;-1.13,-.3,;.2,-1.07,;-.36,-1.25,;.74,-2.4,)|
Structure:
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