Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50342866
Substrate
n/a
Meas. Tech.
ChEMBL_745138 (CHEMBL1772317)
IC50
94±n/a nM
Citation
 Conejo-García, A; Pisani, L; Núñez, Mdel C; Catto, M; Nicolotti, O; Leonetti, F; Campos, JM; Gallo, MA; Espinosa, A; Carotti, A Homodimeric bis-quaternary heterocyclic ammonium salts as potent acetyl- and butyrylcholinesterase inhibitors: a systematic investigation of the influence of linker and cationic heads over affinity and selectivity. J Med Chem 54:2627-45 (2011) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_BOVIN | ACHE | Acetylcholinesterase (AChE) | Acetylcholinesterase precursor
Type:
Enzyme
Mol. Mass.:
67659.62
Organism:
Bos taurus (bovine)
Description:
n/a
Residue:
613
Sequence:
MRPPWCPLHTPSLTPPLLLLLFLIGGGAEAEGPEDPELLVMVRGGRLRGLRLMAPRGPVSAFLGIPFAEPPVGPRRFLPPEPKRPWPGVLNATAFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPSSPTPVLVWIYGGGFYSGASSLDVYDGRFLTQAEGTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGVGEARRRATLLARLVGCPPGGAGGNDTELVACLRARPAQDLVDHEWRVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAQFLAGVRVGVPQASDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLSWPLWMGVPHGYEIEFIFGLPLEPSLNYTIEERTFAQRLMRYWANFARTGDPNDPRDPKAPQWPPYTAGAQQYVSLNLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL
  
Inhibitor
Name:
BDBM50342866
Synonyms:
1,1'-[Biphenyl-4,4'-diylbis(methylene)]bis[4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)pyridinium]bromide | CHEMBL1771537
Type:
Small organic molecule
Emp. Form.:
C46H48N4O4
Mol. Mass.:
720.8966
SMILES:
COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(cc2)-c2ccc(Cn3ccc(cc3)=[N+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1 |(39.17,-5.24,;40.51,-4.47,;41.84,-5.25,;43.18,-4.48,;44.5,-5.26,;45.83,-4.48,;47.16,-5.25,;47.16,-6.79,;45.83,-7.57,;44.49,-6.79,;43.17,-7.55,;41.84,-6.79,;40.51,-7.56,;39.17,-6.79,;48.5,-7.56,;49.83,-6.79,;51.17,-7.57,;51.16,-9.11,;52.49,-9.88,;53.82,-9.11,;53.83,-7.56,;55.16,-6.79,;56.49,-7.56,;56.5,-9.11,;55.16,-9.88,;57.82,-6.78,;59.16,-7.55,;60.49,-6.78,;60.48,-5.24,;61.81,-4.46,;63.15,-5.22,;63.15,-6.76,;64.49,-7.53,;65.82,-6.75,;65.81,-5.2,;64.47,-4.44,;67.16,-7.51,;67.16,-9.05,;68.5,-9.81,;69.82,-9.04,;71.15,-9.81,;72.49,-9.04,;73.82,-9.8,;75.16,-9.03,;72.48,-7.49,;73.81,-6.71,;75.15,-7.48,;71.15,-6.73,;69.82,-7.5,;68.48,-6.73,;59.13,-4.47,;57.81,-5.25,;49.83,-9.88,;48.5,-9.11,)|
Structure:
Search PDB for entries with ligand similarity: