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Target
Acetylcholinesterase
Ligand
BDBM50003999
Substrate
n/a
Meas. Tech.
ChEMBL_633769 (CHEMBL1119333)
IC50
4.5±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:
BDBM50003999
Synonyms:
3-(2-(1-benzylpiperidin-4-yl)ethyl)-7-chloroquinazoline-2,4(1H,3H)-dione | 3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-7-chloro-1H-quinazoline-2,4-dione | CHEMBL138552
Type:
Small organic molecule
Emp. Form.:
C22H24ClN3O2
Mol. Mass.:
397.898
SMILES:
Clc1ccc2c(c1)[nH]c(=O)n(CCC1CCN(Cc3ccccc3)CC1)c2=O
Structure:
Search PDB for entries with ligand similarity: