Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50039715
Substrate
n/a
Meas. Tech.
ChEMBL_305174 (CHEMBL832763)
IC50
99±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:
BDBM50039715
Synonyms:
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-benzo[d]isothiazole | CHEMBL328102
Type:
Small organic molecule
Emp. Form.:
C21H24N2S
Mol. Mass.:
336.494
SMILES:
C(Cc1nsc2ccccc12)C1CCN(Cc2ccccc2)CC1
Structure:
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