Interaction

curated

Interaction Scheme

Molecule

Untitled
Diethyl methylphosphonate

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 53.0 ± 2.0 M-1
Kd =
logKa = 1.72 ± 0.02
T 20.0 °C ≈ 293 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.68 ± 0.09 -2.31 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

J. Ede, P. Cragg, M. Sambrook, SupraBank 2024, Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD) and Commonly-Used Nerve Agent Simulants (dataset). https://doi.org/10.34804/supra.20210928394

Link: https://doi.org/10.34804/supra.20210928394
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Ede, P. Cragg, M. Sambrook, Molecules 2018, 23, 207.

Link: https://doi.org/10.3390/molecules23010207
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Diethyl methylphosphonate (0.37735849056603776 M) and sCx4 (0 — 0.7547169811320755 M).