Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50323501
Substrate
n/a
Meas. Tech.
ChEMBL_644781 (CHEMBL1211024)
IC50
120±n/a nM
Citation
 Truong, AP; Probst, GD; Aquino, J; Fang, L; Brogley, L; Sealy, JM; Hom, RK; Tucker, JA; John, V; Tung, JS; Pleiss, MA; Konradi, AW; Sham, HL; Dappen, MS; Tóth, G; Yao, N; Brecht, E; Pan, H; Artis, DR; Ruslim, L; Bova, MP; Sinha, S; Yednock, TA; Zmolek, W; Quinn, KP; Sauer, JM Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett 20:4789-94 (2010) [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:
BDBM50323501
Synonyms:
CHEMBL1208998 | N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-(furan-3-yl)phenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
Type:
Small organic molecule
Emp. Form.:
C28H32F2N2O3
Mol. Mass.:
482.5621
SMILES:
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-c1ccoc1 |r|
Structure:
Search PDB for entries with ligand similarity: