Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50004009
Substrate
n/a
Meas. Tech.
ChEMBL_633769 (CHEMBL1119333)
IC50
9±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:
BDBM50004009
Synonyms:
2-(2-(1-benzylpiperidin-4-yl)ethyl)-4-nitroisoindoline-1,3-dione | 2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-4-nitro-isoindole-1,3-dione | CHEMBL141001
Type:
Small organic molecule
Emp. Form.:
C22H23N3O4
Mol. Mass.:
393.4357
SMILES:
[O-][N+](=O)c1cccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c12
Structure:
Search PDB for entries with ligand similarity: