Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10701
Substrate
n/a
Meas. Tech.
ChEMBL_633769 (CHEMBL1119333)
IC50
1.95±n/a nM
Citation
 Lv, W; Xue, Y Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods. Eur J Med Chem 45:1167-72 (2010) [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:
BDBM10701
Synonyms:
3-{[(7-{[(2Z)-2-benzylidene-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}heptyl)(methyl)amino]methyl}phenyl methylcarbamate | 3-{[methyl(7-{[(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}heptyl)amino]methyl}phenyl N-methylcarbamate | Xanthostigmine deriv. 10e
Type:
Small organic molecule
Emp. Form.:
C32H36N2O5
Mol. Mass.:
528.6386
SMILES:
CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)C(Oc3c2)=Cc2ccccc2)c1 |w:31.33|
Structure:
Search PDB for entries with ligand similarity: