Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM16252
Substrate
Fluorogenic Substrate
Meas. Tech.
Enzyme Inhibition Measurements
pH
4.5±n/a
Temperature
310.15±n/a K
Ki
4.4±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:
BDBM16252
Synonyms:
(3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-[(2-methylpropyl)carbamoyl]propyl]carbamoyl}heptan-4-yl]carbamoyl}-2-(methylsulfanyl)ethyl]carbamate | N2-{(2R,4S,5S)-5-[(N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-S-methyl-L-cysteinyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-N-(2-methylpropyl)-L-valinamide | pyrazole-bearing inhibitor 4
Type:
Small organic molecule
Emp. Form.:
C30H54N6O6S
Mol. Mass.:
626.851
SMILES:
CSC[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)NCC(C)C |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