Ki Summary

Reaction Details

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Target

Acetylcholinesterase

Ligand

BDBM50117578

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_305174 (CHEMBL832763)

IC50

100±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 Chem47:5492-500 (2004) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Acetylcholinesterase

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:

MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV
SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN
RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM
NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV
GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL
VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG
VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE
DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY
EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ
YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN
QFDHYSKQDRCSDL

BDBM50117578

n/a

Name

BDBM50117578

Synonyms:

1-Benzyl-4-[3-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-3-oxo-propyl]-1-methyl-piperidinium | CHEMBL86031

Type

Small organic molecule

Emp. Form.

C24H30NO3

Mol. Mass.

380.4994

SMILES

C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCCOc3c2)CC1 |(20.14,-5.28,;19.05,-6.38,;20.38,-7.15,;21.72,-6.38,;23.05,-7.15,;24.38,-6.38,;24.38,-4.84,;23.04,-4.07,;21.71,-4.84,;19.05,-4.84,;17.74,-4.07,;16.4,-4.83,;15.14,-4.18,;13.73,-4.81,;12.48,-3.9,;12.65,-2.36,;11.07,-4.53,;10.92,-6.05,;9.52,-6.68,;8.26,-5.79,;6.84,-6.42,;5.58,-5.49,;5.75,-3.94,;7.19,-3.32,;8.43,-4.25,;9.83,-3.62,;16.39,-6.37,;17.72,-7.15,)|

Structure