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Target
Beta-secretase 1
Ligand
BDBM136860
Substrate
n/a
Meas. Tech.
Diluted TR-FRET Assay
pH
9.2±n/a
IC50
3.1±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:
BDBM136860
Synonyms:
US8865911, 96 | US8865911, 97 Isomer 1
Type:
Small organic molecule
Emp. Form.:
C27H30N4O2
Mol. Mass.:
442.5527
SMILES:
COCc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:14.14,17.21,c:29,t:25,(-3.21,4.62,;-3.21,3.08,;-4.55,2.31,;-4.55,.77,;-5.88,,;-5.88,-1.54,;-4.55,-2.31,;-3.21,-1.54,;-3.21,,;-1.88,-2.31,;-1.88,-3.85,;-.55,-4.62,;.79,-3.85,;2.25,-4.33,;3.16,-3.08,;3.93,-1.75,;5.47,-1.75,;6.24,-3.08,;5.47,-4.41,;3.93,-4.41,;7.78,-3.08,;8.55,-1.75,;2.25,-1.83,;1.01,-.93,;1.48,.54,;.71,1.87,;3.02,.54,;3.79,1.87,;3.5,-.93,;.79,-2.31,;-.55,-1.54,;-7.21,-2.31,;-8.55,-3.08,)|
Structure:
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