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Target
Beta-secretase 1
Ligand
BDBM16251
Substrate
Fluorogenic Substrate
Meas. Tech.
Enzyme Inhibition Measurements
pH
4.5±n/a
Temperature
310.15±n/a K
Ki
14±n/a nM
Citation
 Ghosh, AK; Kumaragurubaran, N; Hong, L; Lei, H; Hussain, KA; Liu, CF; Devasamudram, T; Weerasena, V; Turner, R; Koelsch, G; Bilcer, G; Tang, J Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors. J Am Chem Soc 128:5310-1 (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:
BDBM16251
Synonyms:
(3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamate | N-benzyl-N2-{(2R,4S,5S)-5-[(N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-L-methionyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-valinamide | pyrazole-bearing inhibitor 3
Type:
Small organic molecule
Emp. Form.:
C34H54N6O6S
Mol. Mass.:
674.894
SMILES:
CSCC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)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:
Fluorogenic Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
4212.11
Organism:
n/a
Description:
n/a
Residue:
42
Sequence:
ARGGLEDANSGLVALASNLEASPALAGLPHELYSDACYLARG