Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10607
Substrate
BDBM8959
Meas. Tech.
Cholinesterase Inhibition Assay
pH
8±n/a
Temperature
310.15±n/a K
IC50
3430±145 nM
Citation
 Luo, W; Yu, QS; Kulkarni, SS; Parrish, DA; Holloway, HW; Tweedie, D; Shafferman, A; Lahiri, DK; Brossi, A; Greig, NH Inhibition of human acetyl- and butyrylcholinesterase by novel carbamates of (-)- and (+)-tetrahydrofurobenzofuran and methanobenzodioxepine. J Med Chem 49:2174-85 (2006) [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:
BDBM10607
Synonyms:
(-)-(5R)-5-Methyl-4,5-dihydro-2,5-methano-1,3-benzodioxepin-7-yl N-(p-Isopropylphenyl)carbamate | (1R)-1-methyl-8,10-dioxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-4-yl N-[4-(propan-2-yl)phenyl]carbamate | Benzodioxepine Carbamate 13b
Type:
Small organic molecule
Emp. Form.:
C21H23NO4
Mol. Mass.:
353.4116
SMILES:
CC(C)c1ccc(NC(=O)Oc2ccc3OC4C[C@@](C)(CO4)c3c2)cc1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM8959
Synonyms:
(2-Mercaptoethyl)trimethylammonium iodide acetate | ATC | Acetylthiocholine | [2-(acetylsulfanyl)ethyl]trimethylazanium iodide | acetylthiocholine chloride | acetylthiocholine iodide
Type:
Small organic molecule
Emp. Form.:
C7H16NOS
Mol. Mass.:
162.272
SMILES:
CC(=O)SCC[N+](C)(C)C
Structure:
Search PDB for entries with ligand similarity: