Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50508991
Substrate
n/a
Meas. Tech.
ChEMBL_1837068 (CHEMBL4337201)
IC50
1600±n/a nM
Citation
 Rodríguez-Soacha, DA; Scheiner, M; Decker, M Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands. Eur J Med Chem 180:690-706 (2019) [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:
BDBM50508991
Synonyms:
CHEMBL4566976
Type:
Small organic molecule
Emp. Form.:
C33H48N4OS
Mol. Mass.:
548.825
SMILES:
COc1ccc2nc3CCCCc3c(NCCCCCCCCNC(=S)NC34CC5CC(CC(C5)C3)C4)c2c1 |TLB:26:27:30:34.33.32,THB:32:33:30.31.36:28,32:31:28:34.33.35,35:33:30:36.27.28,35:27:30:34.33.32|
Structure:
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