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Target
Beta-secretase 1
Ligand
BDBM136738
Substrate
n/a
Meas. Tech.
Diluted TR-FRET Assay
pH
9.2±n/a
IC50
0.63±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:
BDBM136738
Synonyms:
US8865911, 20d Isomer 1
Type:
Small organic molecule
Emp. Form.:
C25H25ClN4O
Mol. Mass.:
432.945
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.26,;7.78,-1.93,;6.24,-1.93,;5.47,-.59,;3.93,-.59,;3.16,-1.93,;2.25,-3.17,;.79,-2.69,;-.55,-3.47,;-1.88,-2.69,;-1.88,-1.15,;-.55,-.38,;.79,-1.15,;2.25,-.68,;1.01,.23,;1.48,1.69,;.71,3.02,;3.02,1.69,;3.79,3.02,;3.5,.23,;-3.21,-.38,;-3.21,1.15,;-4.55,1.93,;-4.55,3.47,;-5.88,1.15,;-5.88,-.38,;-4.55,-1.15,;-7.21,-1.15,;-8.55,-1.93,;3.93,-3.26,;5.47,-3.26,)|
Structure:
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