Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50383847
Substrate
n/a
Meas. Tech.
ChEMBL_819409 (CHEMBL2033076)
IC50
0.700000±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:
BDBM50383847
Synonyms:
CHEMBL2031143
Type:
Small organic molecule
Emp. Form.:
C29H39F2N3O3
Mol. Mass.:
515.6351
SMILES:
C[C@H]1C[C@@]2(C1)C[C@H](NC[C@@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O)c1cc(CC(C)(C)C)cnc1O2 |r,wU:6.7,wD:9.10,11.22,3.2,1.0,(46.38,-21.19,;45.29,-22.27,;43.75,-22.27,;43.75,-23.81,;45.29,-23.81,;42.41,-23.05,;41.07,-23.83,;39.73,-23.06,;38.4,-23.84,;37.06,-23.08,;37.06,-21.54,;35.73,-23.85,;35.74,-25.39,;34.41,-26.17,;34.42,-27.7,;33.1,-28.48,;31.75,-27.72,;30.42,-28.5,;31.75,-26.18,;30.41,-25.41,;33.07,-25.4,;34.39,-23.09,;34.39,-21.55,;33.05,-20.78,;35.72,-20.77,;41.08,-25.37,;39.75,-26.14,;39.75,-27.69,;38.41,-28.45,;38.41,-29.99,;37.08,-30.76,;39.74,-30.77,;38.4,-31.53,;41.08,-28.46,;42.42,-27.68,;42.42,-26.14,;43.75,-25.37,)|
Structure:
Search PDB for entries with ligand similarity: