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Target
Acetylcholinesterase
Ligand
BDBM50422629
Substrate
n/a
Meas. Tech.
ChEMBL_307253 (CHEMBL829159)
IC50
29±n/a nM
Citation
 Martín-Santamaría, S; Muñoz-Muriedas, J; Luque, FJ; Gago, F Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. J Med Chem 47:4471-82 (2004) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_HUMAN | ACHE | Acetylcholinesterase (AChE) | Acetylcholinesterase (human AChE)
Type:
Enzyme
Mol. Mass.:
67792.70
Organism:
Homo sapiens (Human)
Description:
P22303
Residue:
614
Sequence:
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL
  
Inhibitor
Name:
BDBM50422629
Synonyms:
CHEMBL1161714
Type:
Small organic molecule
Emp. Form.:
C14H13FN2
Mol. Mass.:
228.2648
SMILES:
Nc1c2CC3CC(C3)c2nc2cccc(F)c12 |(-.02,2.72,;-.02,1.18,;1.31,.41,;2.67,1.21,;4,.44,;2.67,-.36,;2.67,-1.9,;4,-1.13,;1.31,-1.13,;,-1.9,;-1.35,-1.13,;-2.68,-1.91,;-4.01,-1.14,;-4.01,.4,;-2.68,1.18,;-2.68,2.72,;-1.35,.41,)|
Structure:
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