Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM155093
Substrate
n/a
Meas. Tech.
TR-FRET Assay
pH
2.5±n/a
IC50
>5000±n/a nM
Comments
extracted
Citation
 Karlstrom, S; Csjernyik, G; Swahn, B; Sandberg, L; Kolmodin, K; Soderman, P; Ohberg, L 2H-imidazol-4-amine compounds and their use as BACE inhibitors US Patent  US9000182 Publication Date 4/7/2015 
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:
BDBM155093
Synonyms:
US9000182, 2, isomer 2
Type:
Small organic molecule
Emp. Form.:
C21H27F2N3O2
Mol. Mass.:
391.4548
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:26,t:22,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-5.78,1.11,;-7.32,1.11,;-1.21,-.23,;.12,-1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;3.26,-3.1,;4.8,-3.1,)|
Structure:
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