Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50458949
Substrate
n/a
Meas. Tech.
ChEMBL_1765168 (CHEMBL4200415)
Kd
5700±n/a nM
Citation
 Santoni, G; de Sousa, J; de la Mora, E; Dias, J; Jean, L; Sussman, JL; Silman, I; Renard, PY; Brown, RCD; Weik, M; Baati, R; Nachon, F Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J Med Chem 61:7630-7639 (2018) [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:
BDBM50458949
Synonyms:
CHEMBL4216666
Type:
Small organic molecule
Emp. Form.:
C23H25ClN4O2
Mol. Mass.:
424.923
SMILES:
O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccc(Cl)cc23)ccc1O
Structure:
Search PDB for entries with ligand similarity: