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Target
Beta-secretase 1
Ligand
BDBM16041
Substrate
n/a
Meas. Tech.
ChEMBL_615460 (CHEMBL1107778)
IC50
12±n/a nM
Citation
 Rajapakse, HA; Nantermet, PG; Selnick, HG; Barrow, JC; McGaughey, GB; Munshi, S; Lindsley, SR; Young, MB; Ngo, PL; Holloway, MK; Lai, MT; Espeseth, AS; Shi, XP; Colussi, D; Pietrak, B; Crouthamel, MC; Tugusheva, K; Huang, Q; Xu, M; Simon, AJ; Kuo, L; Hazuda, DJ; Graham, S; Vacca, JP SAR of tertiary carbinamine derived BACE1 inhibitors: role of aspartate ligand amine pKa in enzyme inhibition. Bioorg Med Chem Lett 20:1885-9 (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:
BDBM16041
Synonyms:
3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide | 3-{5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzamide | CHEMBL219601 | L-001233771 | oxadiazoyl tertiary carbinamine 8
Type:
Small organic molecule
Emp. Form.:
C28H30FN5O4S
Mol. Mass.:
551.632
SMILES:
C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: