Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50154801
Substrate
n/a
Meas. Tech.
ChEMBL_305174 (CHEMBL832763)
IC50
190±n/a nM
Citation
 Guo, J; Hurley, MM; Wright, JB; Lushington, GH A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition. J Med Chem 47:5492-500 (2004) [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:
BDBM50154801
Synonyms:
1-Benzyl-4-[3-(5,6-dimethoxy-2,3-dihydro-benzo[b]thiophen-2-yl)-1-hydroxy-3-oxo-propyl]-1-methyl-piperidinium | CHEMBL187603
Type:
Small organic molecule
Emp. Form.:
C26H34NO4S
Mol. Mass.:
456.617
SMILES:
COc1cc2CC(Sc2cc1OC)C(=O)CC(O)C1CC[N+](C)(Cc2ccccc2)CC1 |(-8.57,2.53,;-7.02,2.58,;-6.23,1.25,;-4.69,1.28,;-3.89,-.02,;-2.36,-.29,;-2.17,-1.82,;-3.56,-2.5,;-4.62,-1.38,;-6.16,-1.41,;-6.97,-.1,;-8.51,-.15,;-9.25,-1.52,;-.81,-2.55,;-.75,-4.09,;.5,-1.75,;1.87,-2.46,;1.91,-4,;3.17,-1.66,;3.24,-.12,;4.59,.6,;5.89,-.22,;6.68,-1.56,;6.65,1.12,;5.86,2.46,;6.63,3.79,;5.85,5.12,;4.29,5.12,;3.52,3.77,;4.32,2.43,;5.83,-1.76,;4.48,-2.46,)|
Structure:
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