Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50039227
Substrate
n/a
Meas. Tech.
ChEMBL_633769 (CHEMBL1119333)
IC50
43±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:
BDBM50039227
Synonyms:
1-(2,3-Dihydro-1H-indol-5-yl)-3-[1-(2-fluoro-benzyl)-piperidin-4-yl]-propan-1-one | 3-(1-(2-fluorobenzyl)piperidin-4-yl)-1-(indolin-5-yl)propan-1-one | CHEMBL73974
Type:
Small organic molecule
Emp. Form.:
C23H27FN2O
Mol. Mass.:
366.4717
SMILES:
Fc1ccccc1CN1CCC(CCC(=O)c2ccc3NCCc3c2)CC1
Structure:
Search PDB for entries with ligand similarity: