Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50037164
Substrate
n/a
Meas. Tech.
ChEMBL_29233 (CHEMBL641567)
IC50
3140±n/a nM
Citation
 Yamamoto, Y; Ishihara, Y; Kuntz, ID Docking analysis of a series of benzylamino acetylcholinesterase inhibitors with a phthalimide, benzoyl, or indanone moiety. J Med Chem 37:3141-53 (1994) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_RAT | Acetylcholinesterase (AChE) | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | Acetylcholinesterase precursor | Acetylcholinesterase, AChE | Ache
Type:
Enzyme
Mol. Mass.:
68193.62
Organism:
Rattus norvegicus (rat)
Description:
P37136
Residue:
614
Sequence:
MRPPWYPLHTPSLASPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGILDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLIWIYGGGFYSGASSLDVYDGRFLAQVEGTVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELISCLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPDALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPAHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTVEERIFAQRLMQYWTNFARTGDPNDPRDSKSPRWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL
  
Inhibitor
Name:
BDBM50037164
Synonyms:
1-(1-benzyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one | 3-(1-Benzyl-piperidin-4-yl)-1-(1-benzyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-yl)-propan-1-one | CHEMBL74962
Type:
Small organic molecule
Emp. Form.:
C32H38N2O
Mol. Mass.:
466.6569
SMILES:
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2CCCCN(Cc3ccccc3)c2c1
Structure:
Search PDB for entries with ligand similarity: