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Target
Beta-secretase 1
Ligand
BDBM136859
Substrate
n/a
Meas. Tech.
Diluted TR-FRET Assay
pH
9.2±n/a
IC50
5.3±n/a nM
Comments
extracted
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  US8865911 Publication Date 10/21/2014 
Target
Name:
Beta-secretase 1
Synonyms:
ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | BACE1_HUMAN | Beta-secretase (BACE) | Beta-secretase 1 | Beta-secretase 1 (BACE 1) | Beta-secretase 1 (BACE-1) | Beta-secretase 1 (BACE1) | Beta-site APP cleaving enzyme 1 | Beta-site amyloid precursor protein cleaving enzyme 1 | KIAA1149 | Memapsin-2 | Membrane-associated aspartic protease 2 | beta-Secretase (BACE-1) | beta-Secretase (BACE1)
Type:
Protein
Mol. Mass.:
55755.10
Organism:
Homo sapiens (Human)
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM136859
Synonyms:
US10231967, Example 95 | US8865911, 95 | US9918985, Example 95
Type:
Small organic molecule
Emp. Form.:
C27H30N4O
Mol. Mass.:
426.5533
SMILES:
CCc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:13.13,16.20,c:28,t:24,(-8.55,-1.15,;-7.21,-1.92,;-5.88,-1.16,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-3.21,-1.16,;-4.55,-1.93,;-1.88,-1.93,;-1.88,-3.47,;-.55,-4.23,;.79,-3.47,;2.25,-3.94,;3.16,-2.7,;3.93,-1.36,;5.47,-1.36,;6.24,-2.7,;5.47,-4.03,;3.93,-4.03,;7.78,-2.7,;8.55,-1.36,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;.79,-1.93,;-.55,-1.16,;-4.55,2.69,;-4.55,4.23,)|
Structure:
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