Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50383850
Substrate
n/a
Meas. Tech.
ChEMBL_819409 (CHEMBL2033076)
IC50
2±n/a nM
Citation
 Monenschein, H; Horne, DB; Bartberger, MD; Hitchcock, SA; Nguyen, TT; Patel, VF; Pennington, LD; Zhong, W Structure guided P1' modifications of HEA derivedß-secretase inhibitors for the treatment of Alzheimer's disease. Bioorg Med Chem Lett 22:3607-11 (2012) [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:
BDBM50383850
Synonyms:
CHEMBL2030994
Type:
Small organic molecule
Emp. Form.:
C28H37F2N3O3
Mol. Mass.:
501.6085
SMILES:
CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc12 |r,wU:17.17,21.22,wD:13.14,4.3,19.24,(17.15,-31.3,;18.49,-32.06,;19.82,-31.29,;18.5,-33.6,;19.83,-34.37,;19.84,-35.91,;18.51,-36.68,;17.18,-35.92,;15.85,-36.69,;15.85,-38.23,;17.2,-39,;17.21,-40.54,;18.52,-38.22,;21.16,-33.59,;21.16,-32.05,;22.5,-34.36,;23.83,-33.58,;25.17,-34.34,;26.51,-33.57,;27.85,-34.33,;29.39,-34.33,;29.39,-32.79,;30.48,-31.7,;27.85,-32.79,;27.85,-35.88,;26.52,-36.65,;26.52,-38.2,;25.18,-38.97,;23.85,-38.2,;22.52,-38.97,;22.51,-40.51,;21.18,-41.28,;23.85,-41.28,;22.5,-42.05,;23.85,-36.66,;25.18,-35.89,)|
Structure:
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