Interaction

curated

Interaction Scheme

Molecule

Untitled
4-Cyanobenzoic acid

c = 0.0 — 3990.0 µM

Host

Octa acid
Octa acid

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2890.0 ± 20.0 M-1
Kd =
logKa = 3.46 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.75 ± 0.02 -4.72 ± 0.0
ΔH = -18.59 ± 0.33 -4.44 ± 0.08
-TΔS = -1.2 ± 0.33 -0.29 ± 0.08
J mol-1 K-1 cal mol-1 K-1
ΔS = 4.0 ± 1.1 1.0 ± 0.3
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Buffer System 50 mM phosphate pH-11.5
Solvents water
Additives Disodium phosph... 28.6 mM
Trisodium phosp... 21.3 mM
Source of Concentration
Total concentration 50.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Sullivan, P. Sokkalingam, T. Nguyen, J. P. Donahue, B. Gibb, SupraBank 2024, Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands (dataset). https://doi.org/10.34804/supra.2021092829

Link: https://doi.org/10.34804/supra.2021092829
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. R. Sullivan, P. Sokkalingam, T. Nguyen, J. P. Donahue, B. C. Gibb, J Comput Aided Mol Des 2016, 31, 21–28.

Link: https://doi.org/10.1007/s10822-016-9925-0
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Cyanobenzoic acid (0.006920415224913495 M) and Octa acid (0 — 0.01384083044982699 M).