Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50005021
Substrate
n/a
Meas. Tech.
ChEMBL_972671 (CHEMBL2410774)
IC50
0.03±n/a nM
Citation
 Abdel-Magid, AF ?-Secretase Inhibitors for the Treatment of Alzheimer's Disease and Down's Syndrome. ACS Med Chem Lett 4:578-9 (2013) [PubMed]  Article 
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:
BDBM50005021
Synonyms:
CHEMBL2408786 | US9650336, Example 3
Type:
Small organic molecule
Emp. Form.:
C26H26FN3O
Mol. Mass.:
415.5025
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(38.35,-13.03,;37.58,-11.69,;36.04,-11.69,;35.28,-10.36,;33.75,-10.35,;32.98,-11.67,;32.08,-12.94,;30.6,-12.47,;29.26,-13.23,;27.93,-12.46,;27.93,-10.92,;29.26,-10.15,;30.6,-10.91,;32.07,-10.43,;33.56,-10.02,;33.63,-8.48,;34.92,-7.64,;32.19,-7.94,;31.78,-6.46,;31.23,-9.14,;26.6,-10.15,;25.28,-10.92,;23.94,-10.16,;23.94,-8.61,;25.27,-7.84,;26.61,-8.61,;25.27,-6.3,;25.26,-4.75,;25.25,-3.21,;33.74,-13,;35.27,-13.01,)|
Structure:
Search PDB for entries with ligand similarity: