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Target
Beta-secretase 1
Ligand
BDBM16035
Substrate
APP_NFEV
Meas. Tech.
In Vitro BACE1 Activity Assay
pH
4.5±n/a
Temperature
310.15±n/a K
IC50
12500±n/a nM
Citation
 Rajapakse, HA; Nantermet, PG; Selnick, HG; Munshi, S; McGaughey, GB; Lindsley, SR; Young, MB; 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 Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1). J Med Chem 49:7270-3 (2006) [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:
BDBM16035
Synonyms:
3-[4-benzyl-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzamide | 3-[4-benzyl-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide | oxazoline inhibitor 2
Type:
Small organic molecule
Emp. Form.:
C28H30FN3O5S
Mol. Mass.:
539.618
SMILES:
C[C@@H](NC(=O)c1cc(cc(c1)C1=NC(CO)(Cc2ccccc2)CO1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r,t:12|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
APP_NFEV
Synonyms:
Amyloid beta A4 protein precursor beta-site mutant
Type:
Other Protein Type
Mol. Mass.:
86933.39
Organism:
Homo sapiens (Human)
Description:
It is the fusion protein containing the maltose-binding protein at the N-terminal end connected to the full-length APP_NFEV.
Residue:
770
Sequence:
MLPGLALLLLAAWTARALEVPTDGNAGLLAEPQIAMFCGRLNMHMNVQNGKWDSDPSGTKTCIDTKEGILQYCQEVYPELQITNVVEANQPVTIQNWCKRGRKQCKTHPHFVIPYRCLVGEFVSDALLVPDKCKFLHQERMDVCETHLHWHTVAKETCSEKSTNLHDYGMLLPCGIDKFRGVEFVCCPLAEESDNVDSADAEEDDSDVWWGGADTDYADGSEDKVVEVAEEEEVAEVEEEEADDDEDDEDGDEVEEEAEEPYEEATERTTSIATTTTTTTESVEEVVREVCSEQAETGPCRAMISRWYFDVTEGKCAPFFYGGCGGNRNNFDTEEYCMAVCGSAMSQSLLKTTQEPLARDPVKLPTTAASTPDAVDKYLETPGDENEHAHFQKAKERLEAKHRERMSQVMREWEEAERQAKNLPKADKKAVIQHFQEKVESLEQEAANERQQLVETHMARVEAMLNDRRRLALENYITALQAVPPRPRHVFNMLKKYVRAEQKDRQHTLKHFEHVRMVDPKKAAQIRSQVMTHLRVIYERMNQSLSLLYNVPAVAEEIQDEVDELLQKEQNYSDDVLANMISEPRISYGNDALMPSLTETKTTVELLPVNGEFSLDDLQPWHSFGADSVPANTENEVEPVDARPAADRGLTTRPGSGLTNIKTEEISEVNFEVEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIATVIVITLVMLKKKQYTSIHHGVVEVDAAVTPEERHLSKMQQNGYENPTYKFFEQMQN