Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50333783
Substrate
n/a
Meas. Tech.
ChEMBL_2201898 (CHEMBL5114606)
Ki
90000±n/a nM
Citation
 Zorbaz, T; Malinak, D; Hofmanova, T; Marakovi?, N; ?unec, S; Hrvat, NM; Andrys, R; Psotka, M; Zandona, A; Svobodova, J; Prchal, L; Fingler, S; Katalini?, M; Kovarik, Z; Musilek, K Halogen substituents enhance oxime nucleophilicity for reactivation of cholinesterases inhibited by nerve agents. Eur J Med Chem 238:0 (2022) [PubMed] 
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:
BDBM50333783
Synonyms:
(E)-1-(4-carbamoylpyridinium)-4-(4-hydroxyiminomethylpyridinium)-but-2-ene dibromide | 4-(aminocarbonyl)-1-((2E)-4-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}but-2-enyl)pyridinium dibromide | 4-carbamoyl-1-((E)-4-(4-((E)-(hydroxyimino)methyl)pyridinium-1-yl)but-2-enyl)pyridinium bromide | 4-carbamoyl-1-(4-(4-((E)-(hydroxyimino)methyl)pyridinium-1-yl)but-2-enyl)pyridinium bromide | CHEMBL238977
Type:
Small organic molecule
Emp. Form.:
C16H18N4O2
Mol. Mass.:
298.3386
SMILES:
NC(=O)c1cc[n+](C\C=C\C[n+]2ccc(CN=O)cc2)cc1
Structure:
Search PDB for entries with ligand similarity: