Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50004033
Substrate
n/a
Meas. Tech.
ChEMBL_633769 (CHEMBL1119333)
IC50
13±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:
BDBM50004033
Synonyms:
3-(2-(1-benzylpiperidin-4-yl)ethyl)-3,4-dihydroquinazolin-2(1H)-one | 3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3,4-dihydro-1H-quinazolin-2-one | CHEMBL141276
Type:
Small organic molecule
Emp. Form.:
C22H27N3O
Mol. Mass.:
349.4693
SMILES:
O=C1Nc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
Structure:
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