Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-454]
Ligand
BDBM259487
Substrate
n/a
Meas. Tech.
Fluorescence Quench Assay
pH
4.4±n/a
IC50
415±n/a nM
Comments
extracted
Citation
 Bukhtiyarov, Y; Cacatian, S; Dillard, LW; Dorner-Ciossek, C; Fuchs, K; Jia, L; Lala, DS; Morales-Ramos, A; Reeves, J; Singh, SB; Venkatraman, S; Xu, Z; Yuan, J; Zhao, Y; Zheng, Y; Rast, G Inhibitors of beta-secretase US Patent  US9526727 Publication Date 12/27/2016 
Target
Name:
Beta-secretase 1 [1-454]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE1) | KIAA1149
Type:
Protein
Mol. Mass.:
50294.92
Organism:
Homo sapiens (Human)
Description:
Human BACE1 truncation (1-454 aa)
Residue:
454
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDEST
  
Inhibitor
Name:
BDBM259487
Synonyms:
US9526727, Comparison Example Table 2, (1r,1'R,4R)-2''-amino-6'-(2-cyclopropylethyl)-4-methoxy-1''-[(2S)-oxetan-2-ylmethyl]-1'',5''-dihydro-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-imidazole]-5''-one
Type:
Small organic molecule
Emp. Form.:
C26H35N3O3
Mol. Mass.:
437.5744
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)CC1 |r,wU:24.26,wD:5.5,18.21,2.1,t:22,(7.05,-5.07,;7.05,-3.53,;5.71,-2.76,;5.71,-1.22,;4.38,-.45,;3.05,-1.22,;2.14,-2.46,;.68,-1.99,;-.66,-2.76,;-1.99,-1.99,;-1.99,-.45,;-3.32,.32,;-4.66,-.45,;-5.99,.32,;-7.33,1.09,;-7.33,-.45,;-.66,.32,;.68,-.45,;2.14,.03,;.9,.93,;1.37,2.4,;.6,3.73,;2.91,2.4,;3.68,3.73,;5.22,3.73,;6.56,2.96,;7.33,4.3,;5.99,5.07,;3.39,.93,;4.87,.54,;3.05,-2.76,;4.38,-3.53,)|
Structure:
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