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Literature summary extracted from

  • Altaf, A.A.; Hamayun, M.; Lal, B.; Tahir, M.N.; Holder, A.A.; Badshah, A.; Crans, D.C.
    Ferrocene-based anilides synthesis, structural characterization and inhibition of butyrylcholinesterase (2018), Dalton Trans., 47, 11769-11781 .
    View publication on PubMed

Inhibitors

EC Number Inhibitors Comment Organism Structure
3.1.1.8 galantamine
-
Homo sapiens
3.1.1.8 additional information ferrocene-based anilides: synthesis, structural characterization and inhibition of butyrylcholinesterase, overview. Ferrocene derivatives with the conformation of meta amide substituents engage in intermolecular H-bonding, which stabilizes the meta derivatives over their para analogues. The H-bonding takes place when the conformation of the ferrocene changes by rotation around the C-N bond, favoring interactions between two molecules in adjacent layers in the solid state. Limited effects of the H-bonding in the presence and absence of water in the active site of butyrylcholinesterase, supporting the importance of hydrophobicity for inhibitors of the enzyme. Molecular docking Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-2-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-2-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-2-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-2-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-3-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-3-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-3-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-3-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-4-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-4-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-4-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)-4-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(3-ferrocenylphenyl)benzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-2-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-2-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-2-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-2-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-3-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-3-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-3-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-3-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-4-chlorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-4-fluorobenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-4-methoxybenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)-4-methylbenzamide
-
Homo sapiens
3.1.1.8 N-(4-ferrocenylphenyl)benzamide
-
Homo sapiens

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
3.1.1.8 butyrylcholine + H2O Homo sapiens
-
choline + butyrate
-
?

Organism

EC Number Organism UniProt Comment Textmining
3.1.1.8 Homo sapiens P06276
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
3.1.1.8 butyrylcholine + H2O
-
Homo sapiens choline + butyrate
-
?
3.1.1.8 butyrylthiocholine + H2O
-
Homo sapiens thiocholine + butyrate
-
?
3.1.1.8 additional information butyrylthiocholine iodide substrate is incubated with the enzyme and the reaction is terminated by the addition of Ellman's reagent (5,5'-dithiobis(2-nitrobenzoic acid), DTNB), at which point the change in the absorbance at 412 nm is spectroscopically measured Homo sapiens ?
-
?

Synonyms

EC Number Synonyms Comment Organism
3.1.1.8 BChE
-
Homo sapiens
3.1.1.8 butyrylcholinesterase
-
Homo sapiens

Temperature Optimum [°C]

EC Number Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
3.1.1.8 37
-
assay at Homo sapiens

pH Optimum

EC Number pH Optimum Minimum pH Optimum Maximum Comment Organism
3.1.1.8 7.6
-
assay at Homo sapiens

Ki Value [mM]

EC Number Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
3.1.1.8 additional information
-
additional information inhibition kinetics Homo sapiens

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
3.1.1.8 0.008
-
pH 7.6, 37°C Homo sapiens galantamine
3.1.1.8 0.009
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-2-fluorobenzamide
3.1.1.8 0.009
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-3-methoxybenzamide
3.1.1.8 0.01
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-4-methylbenzamide
3.1.1.8 0.012
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-3-methylbenzamide
3.1.1.8 0.013
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-2-methylbenzamide
3.1.1.8 0.013
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-4-methoxybenzamide
3.1.1.8 0.013
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)benzamide
3.1.1.8 0.014
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-2-methoxybenzamide
3.1.1.8 0.014
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-3-fluorobenzamide
3.1.1.8 0.014
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-4-chlorobenzamide
3.1.1.8 0.014
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-4-fluorobenzamide
3.1.1.8 0.015
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-2-chlorobenzamide
3.1.1.8 0.015
-
pH 7.6, 37°C Homo sapiens N-(3-ferrocenylphenyl)-3-chlorobenzamide
3.1.1.8 0.015
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-2-fluorobenzamide
3.1.1.8 0.016
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-2-chlorobenzamide
3.1.1.8 0.016
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-2-methylbenzamide
3.1.1.8 0.016
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-4-methoxybenzamide
3.1.1.8 0.017
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)benzamide
3.1.1.8 0.021
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-2-methoxybenzamide
3.1.1.8 0.021
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-3-methylbenzamide
3.1.1.8 0.021
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-4-chlorobenzamide
3.1.1.8 0.021
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-4-fluorobenzamide
3.1.1.8 0.024
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-3-fluorobenzamide
3.1.1.8 0.024
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-3-methoxybenzamide
3.1.1.8 0.024
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-4-methylbenzamide
3.1.1.8 0.025
-
pH 7.6, 37°C Homo sapiens N-(4-ferrocenylphenyl)-3-chlorobenzamide

General Information

EC Number General Information Comment Organism
3.1.1.8 additional information enzyme-ligand docking study, overview Homo sapiens