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Target
Beta-secretase 1
Ligand
BDBM114543
Substrate
n/a
Meas. Tech.
ChEMBL_592921 (CHEMBL1048424)
Kd
15000±n/a nM
Citation
 Wang, YS; Strickland, C; Voigt, JH; Kennedy, ME; Beyer, BM; Senior, MM; Smith, EM; Nechuta, TL; Madison, VS; Czarniecki, M; McKittrick, BA; Stamford, AW; Parker, EM; Hunter, JC; Greenlee, WJ; Wyss, DF Application of fragment-based NMR screening, X-ray crystallography, structure-based design, and focused chemical library design to identify novel microM leads for the development of nM BACE-1 (beta-site APP cleaving enzyme 1) inhibitors. J Med Chem 53:942-50 (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:
BDBM114543
Synonyms:
(4-butoxy-3-chloranyl-phenyl)methyl carbamimidothioate;hydrochloride | (4-butoxy-3-chlorophenyl)methyl carbamimidothioate;hydrochloride | 2-(4-Butoxy-3-chloro-benzyl)-isothiourea | 2-(4-butoxy-3-chloro-benzyl)isothiourea;hydrochloride | CHEMBL568966 | MLS001029844 | SMR000427725 | carbamimidothioic acid (4-butoxy-3-chlorophenyl)methyl ester;hydrochloride | cid_16681813
Type:
Small organic molecule
Emp. Form.:
C12H17ClN2OS
Mol. Mass.:
272.794
SMILES:
CCCCOc1ccc(CSC(N)=N)cc1Cl
Structure:
Search PDB for entries with ligand similarity: