Interaction

curated

Interaction Scheme

Molecule

Untitled
Diisopropyl methylphosphonate

Host

Scx6
sCx6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 16.0 ± 2.0 M-1
Kd =
logKa = 1.2 ± 0.05
T 20.0 °C ≈ 293 K
Energy kJ mol-1 kcal mol-1
ΔG = -6.76 ± 0.31 -1.62 ± 0.07
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 Buffer System 250 mM deuterated phosphate pD-7.0
Solvents Deuterium Oxide
Additives Disodium hydrog... 144.5 mM
Sodium dihydrog... 105.5 mM
Source of Concentration real
Total concentration 250.0 mM
pH 7.0
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 Diisopropyl methylphosphonate (1.25 M) and sCx6 (0 — 2.5 M).