Reaction Details  Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50056135
Substrate
n/a
Meas. Tech.
ChEMBL_1447986 (CHEMBL3379812)
Ki
92800±n/a nM
Citation
 Hamulakova, S; Janovec, L; Hrabinova, M; Spilovska, K; Korabecny, J; Kristian, P; Kuca, K; Imrich, J Synthesis and biological evaluation of novel tacrine derivatives and tacrine-coumarin hybrids as cholinesterase inhibitors. J Med Chem 57:7073-84 (2014) [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:
BDBM50056135
Synonyms:
CHEMBL3322161
Type:
Small organic molecule
Emp. Form.:
C25H22N4O4S
Mol. Mass.:
474.532
SMILES:
Oc1ccc2c(CC(=O)NNC(=S)Nc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1
Structure:
Search PDB for entries with ligand similarity: