Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50216173
Substrate
n/a
Meas. Tech.
ChEMBL_439909 (CHEMBL890226)
IC50
49±n/a nM
Citation
 Stanton, MG; Stauffer, SR; Gregro, AR; Steinbeiser, M; Nantermet, P; Sankaranarayanan, S; Price, EA; Wu, G; Crouthamel, MC; Ellis, J; Lai, MT; Espeseth, AS; Shi, XP; Jin, L; Colussi, D; Pietrak, B; Huang, Q; Xu, M; Simon, AJ; Graham, SL; Vacca, JP; Selnick, H Discovery of isonicotinamide derived beta-secretase inhibitors: in vivo reduction of beta-amyloid. J Med Chem 50:3431-3 (2007) [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:
BDBM50216173
Synonyms:
CHEMBL230245 | N-[(1S,2R)-2-amino-1-benzyl-3-fluoropropyl]-2-[(isopropylsulfonyl)(methyl)amino]-6-({[(1S,2S)-2-methylcyclopropyl]methyl}amino)isonicotinamide
Type:
Small organic molecule
Emp. Form.:
C25H36FN5O3S
Mol. Mass.:
505.648
SMILES:
CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CF
Structure:
Search PDB for entries with ligand similarity: