Interaction

curated

Interaction Scheme

Molecule

Untitled
Benzyltriethylammonium

c = 100.0 µM

Host

Scx6
sCx6

c = 30.0 — 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.31⋅104 ± 3.01⋅104 M-1
Kd =
logKa = 4.8 ± 0.2
T 23.0 °C ≈ 296 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.21 ± 1.28 -6.5 ± 0.31
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 0.83 ppm
Detailed information about the solvation.
Solvent System Buffer System 100 mM deuterated phosphate pD-7.3
Solvents Deuterium Oxide
Additives phosphate 100.0 mM
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.3
Please find here information about the dataset this interaction is part of.
Citation:

J. Lehn, R. Meric, J. Vigneron, M. Cesario, J. Guilhem, C. Pascard, Z. Asfari, J. Vicens, SupraBank 2024, Binding of acetylcholine and other quaternary ammonium cations by sulfonated calixarenes. Crystal structure of a [choline-tetrasulfonated calix[4]arene] complex (dataset). https://doi.org/10.34804/supra.20210928180

Link: https://doi.org/10.34804/supra.20210928180
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

J.-M. Lehn, R. Meric, J.-P. Vigneron, M. Cesario, J. Guilhem, C. Pascard, Z. Asfari, J. Vicens, Supramolecular Chemistry 1995, 5, 97–103.

Link: https://doi.org/10.1080/10610279508029480
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Benzyltriethylammonium (0.000316978660838063 M) and sCx6 (0 — 0.000633957321676126 M).