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Target
Beta-secretase 1
Ligand
BDBM50393104
Substrate
n/a
Meas. Tech.
Diluted TR-FRET Assay
pH
9.2±n/a
IC50
1.6±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:
BDBM50393104
Synonyms:
CHEMBL2152918 | US10231967, Example 20aa | US9918985, Example 20aa
Type:
Small organic molecule
Emp. Form.:
C23H25BrN4O
Mol. Mass.:
453.375
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Br)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(44.87,-11.75,;44.11,-10.41,;42.57,-10.39,;41.81,-9.06,;40.27,-9.04,;39.5,-10.37,;38.6,-11.63,;37.13,-11.16,;35.79,-11.94,;34.46,-11.17,;34.46,-9.62,;35.79,-8.85,;37.12,-9.61,;38.59,-9.13,;37.67,-7.89,;38.56,-6.64,;38.07,-5.18,;40.04,-7.1,;41.27,-6.18,;40.05,-8.64,;33.13,-8.85,;33.13,-7.31,;31.8,-6.54,;30.47,-7.31,;30.47,-8.86,;29.14,-9.63,;31.8,-9.62,;40.26,-11.71,;41.8,-11.71,)|
Structure:
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