Reaction Details Report a problem with these data
Target
Beta-secretase 1 [22-454]
Ligand
BDBM16287
Substrate
fluorescent substrate FS-2
Meas. Tech.
Enzyme Inhibition Assay
pH
4.5000±n/a
Temperature
295.1500±n/a K
Ki
120±13 nM
Citation
 Yang, W; Lu, W; Lu, Y; Zhong, M; Sun, J; Thomas, AE; Wilkinson, JM; Fucini, RV; Lam, M; Randal, M; Shi, XP; Jacobs, JW; McDowell, RS; Gordon, EM; Ballinger, MD Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J Med Chem 49:839-42 (2006) [PubMed]  Article 
Target
Name:
Beta-secretase 1 [22-454]
Synonyms:
Aspartyl protease 2 | ASP2 | Asp 2 | Beta-site APP cleaving enzyme 1 | Beta-site amyloid precursor protein cleaving enzyme 1 | Memapsin-2 | Membrane-associated aspartic protease 2 | BACE1_HUMAN | BACE1 | BACE | KIAA1149 | beta-Secretase (BACE-1)
Type:
Enzyme
Mol. Mass.:
48079.72
Organism:
Human
Description:
C-terminally 6XHis-tagged human proBACE-1 (residues 22-454, numbering starting from the N-terminal methionine) was expressed in Hi5 cells using the baculovirus expression vector pFastbac1 (Invitrogen) and purified on Ni-NTA fast flow resin (Qiagen).
Residue:
433
Sequence:
TQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDEST
  
Inhibitor
Name:
BDBM16287
Synonyms:
3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide | N -[(1S,2S,4R)-2-amino-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-N,N-dipropylbenzene-1,3-dicarboxamide | Aminoethylene (AE) compound 2
Type:
Small organic molecule
Emp. Form.:
C36H55N5O4
Mol. Mass.:
621.43
SMILES:
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
fluorescent substrate FS-2
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
4309.84
Organism:
n/a
Description:
n/a
Residue:
42
Sequence:
MCACSERGLVALASNLEASPALAGLPHELYSDNPARGARGCH