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Target
Acetylcholinesterase
Ligand
BDBM50342876
Substrate
n/a
Meas. Tech.
ChEMBL_745138 (CHEMBL1772317)
IC50
100±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:
BDBM50342876
Synonyms:
1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis(methylene)bis[4-(piperidin-1-yl)pyridinium]bromide | CHEMBL1771547
Type:
Small organic molecule
Emp. Form.:
C40H52N4
Mol. Mass.:
588.8666
SMILES:
C(CCc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1 |(2.29,-14.56,;3.62,-13.79,;4.95,-14.55,;6.27,-13.77,;7.6,-14.53,;8.92,-13.75,;8.91,-12.22,;10.24,-11.44,;11.58,-12.19,;11.59,-13.73,;12.93,-14.49,;14.26,-13.7,;14.24,-12.16,;12.9,-11.41,;15.59,-14.46,;16.92,-13.67,;18.25,-14.43,;19.58,-13.65,;19.57,-12.11,;18.22,-11.36,;16.89,-12.14,;7.57,-11.47,;6.25,-12.25,;.95,-13.8,;-.38,-14.57,;-.37,-16.12,;-1.71,-16.9,;-3.04,-16.12,;-4.38,-16.9,;-5.71,-16.12,;-5.7,-14.58,;-7.03,-13.82,;-8.36,-14.58,;-8.36,-16.13,;-7.03,-16.9,;-9.7,-13.82,;-9.7,-12.27,;-8.37,-11.5,;-8.36,-9.97,;-9.7,-9.19,;-11.03,-9.96,;-11.04,-11.5,;-3.04,-14.58,;-1.71,-13.81,)|
Structure:
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