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Target
Beta-secretase 1 [1-460]
Ligand
BDBM136844
Substrate
n/a
Meas. Tech.
FRET Assay
IC50
23.0±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:
BDBM136844
Synonyms:
US10231967, Example 81 | US8865911, 81 | US9918985, Example 81
Type:
Small organic molecule
Emp. Form.:
C26H30FN3O2
Mol. Mass.:
435.5337
SMILES:
COCc1cc(F)cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1 |r,wD:15.15,18.22,c:30,t:26,(-9.21,-1.15,;-7.88,-.38,;-6.55,-1.15,;-5.21,-.38,;-5.21,1.15,;-3.88,1.93,;-3.88,3.47,;-2.55,1.15,;-2.55,-.38,;-3.88,-1.15,;-1.21,-1.15,;-1.21,-2.69,;.12,-3.47,;1.45,-2.69,;2.92,-3.17,;3.82,-1.93,;4.59,-.59,;6.13,-.59,;6.9,-1.93,;6.13,-3.26,;4.59,-3.26,;8.44,-1.93,;9.21,-3.26,;2.92,-.68,;1.67,.23,;2.15,1.69,;1.38,3.02,;3.69,1.69,;4.46,3.02,;4.17,.23,;1.45,-1.15,;.12,-.38,)|
Structure:
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