Target
Beta-secretase 1 [1-458]
Ligand
BDBM113408
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
15±n/a nM
Comments
extracted
Citation
 Cacatian, SClaremon, DADillard, LWFuchs, KHeine, NJia, LLeftheris, KMcKeever, BMorales-Ramos, ASingh, SBVenkatraman, SWu, GWu, ZXu, ZYuan, JZheng, 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:
BDBM113408
Synonyms:
US10336717, Compound 598 | US8633212, 598 | US9212153, 598
Type:
Small organic molecule
Emp. Form.:
C26H31N3O3
Mol. Mass.:
433.5426
SMILES:
CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1 |r,wD:6.6,3.2,t:17,(9.32,-3.04,;7.78,-3.04,;7.01,-1.7,;5.47,-1.7,;4.7,-.37,;3.16,-.37,;2.39,-1.7,;1.48,-2.95,;.02,-2.47,;-1.32,-3.24,;-2.65,-2.47,;-2.65,-.93,;-1.32,-.16,;.02,-.93,;1.48,-.46,;.24,.45,;.71,1.91,;-.06,3.24,;2.25,1.91,;3.02,3.24,;2.73,.45,;4.27,.45,;-3.98,-.16,;-3.98,1.38,;-5.32,2.15,;-6.65,1.38,;-6.65,-.16,;-7.98,-.93,;-9.32,-.16,;-5.32,-.93,;3.16,-3.04,;4.7,-3.04,)|
Structure:
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