Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50039727
Substrate
n/a
Meas. Tech.
ChEMBL_305174 (CHEMBL832763)
IC50
9.4±n/a nM
Citation
 Guo, J; Hurley, MM; Wright, JB; Lushington, GH A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition. J Med Chem 47:5492-500 (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:
BDBM50039727
Synonyms:
CHEMBL93123 | N-(3-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-yl)benzamide | N-{3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-benzo[d]isoxazol-6-yl}-benzamide
Type:
Small organic molecule
Emp. Form.:
C28H29N3O2
Mol. Mass.:
439.5488
SMILES:
O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
Structure:
Search PDB for entries with ligand similarity: