Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50039729
Substrate
n/a
Meas. Tech.
ChEMBL_28150 (CHEMBL644105)
IC50
5.8±n/a nM
Citation
 Villalobos, A; Blake, JF; Biggers, CK; Butler, TW; Chapin, DS; Chen, YL; Ives, JL; Jones, SB; Liston, DR; Nagel, AA Novel benzisoxazole derivatives as potent and selective inhibitors of acetylcholinesterase. J Med Chem 37:2721-34 (1994) [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:
BDBM50039729
Synonyms:
3-(2-(1-benzylpiperidin-4-yl)ethyl)-5,6-dimethylbenzo[d]isoxazole | 3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethyl-benzo[d]isoxazole | CHEMBL91291
Type:
Small organic molecule
Emp. Form.:
C23H28N2O
Mol. Mass.:
348.4812
SMILES:
Cc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
Structure:
Search PDB for entries with ligand similarity: