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Target
Beta-secretase 1
Ligand
BDBM50393106
Substrate
n/a
Meas. Tech.
Diluted TR-FRET Assay
pH
9.2±n/a
IC50
2.3±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:
BDBM50393106
Synonyms:
CHEMBL2152920 | US10231967, Example 72 | US9918985, Example 72
Type:
Small organic molecule
Emp. Form.:
C27H30N4O
Mol. Mass.:
426.5533
SMILES:
CCC#Cc1cncc(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,(8.12,-19.34,;9.45,-20.12,;10.79,-19.37,;12.13,-18.61,;13.46,-17.83,;13.46,-16.29,;14.79,-15.52,;16.12,-16.29,;16.12,-17.83,;14.79,-18.6,;17.45,-18.6,;17.45,-20.14,;18.78,-20.91,;20.12,-20.13,;21.59,-20.6,;22.49,-19.35,;23.26,-18.01,;24.8,-18.03,;25.56,-19.37,;24.79,-20.69,;23.25,-20.68,;27.1,-19.38,;27.86,-20.72,;21.58,-18.1,;20.66,-16.87,;21.55,-15.61,;21.06,-14.15,;23.03,-16.07,;24.26,-15.16,;23.04,-17.61,;20.11,-18.59,;18.78,-17.83,)|
Structure:
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