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Target
Beta-secretase 1 [1-460]
Ligand
BDBM50393101
Substrate
n/a
Meas. Tech.
FRET Assay
IC50
4.80±n/a nM
Citation
 Csjernyik, G; Karlstrom, S; Kers, A; Kolmodin, K; Nylof, M; Ohberg, L; Rakos, L; Sandberg, L; Sehgelmeble, F; Soderman, P; Swahn, B; Von Berg, S Compounds and their use as BACE inhibitors US Patent  US9918985 Publication Date 3/20/2018 
Target
Name:
Beta-secretase 1 [1-460]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE1) | Beta-secretase 1 (aa 1-460) | KIAA1149
Type:
Protein
Mol. Mass.:
50987.78
Organism:
Homo sapiens (Human)
Description:
P56817[1-460]
Residue:
460
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAY
  
Inhibitor
Name:
BDBM50393101
Synonyms:
CHEMBL2152916 | US10231967, Example 20i | US8865911, 20i | US8865911, 20i Isomer 1 | US8865911, 20i Isomer 2 | US9918985, Example 20i Isomer 1
Type:
Small organic molecule
Emp. Form.:
C23H27N3O
Mol. Mass.:
361.48
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1 |r,wD:5.5,2.1,c:20,t:16,(43.93,-2.27,;43.17,-.93,;41.63,-.91,;40.87,.42,;39.33,.44,;38.56,-.89,;37.66,-2.14,;36.19,-1.68,;34.85,-2.46,;33.52,-1.68,;33.52,-.14,;34.85,.63,;36.18,-.13,;37.65,.35,;36.73,1.59,;37.62,2.85,;37.13,4.3,;39.09,2.38,;40.33,3.3,;39.11,.84,;32.19,.63,;30.85,1.4,;29.51,2.17,;28.74,3.49,;27.97,2.16,;39.32,-2.23,;40.86,-2.23,)|
Structure:
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