Interaction Scheme


4-Chlorobenzoic acid

c = 0.0 — 41666.0 µM


Exo oa

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9.2 ± 3.1 M-1
Kd =
logKa = 0.96 ± 0.15
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -5.5 ± 0.87 -1.31 ± 0.21
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
Detailed information about the solvation.
Solvent System Buffer System 10 mM deuterated phosphate pD-11.5
Solvents Deuterium Oxide
Additives Disodium phosph... 7.2 mM
Trisodium phosp... 2.7 mM
Source of Concentration
Total concentration 10.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.

C. L. D. Gibb, B. Gibb, H. Ashbaugh, J. Jordan, P. Suating, T. , N. Ernst, Y. Wang, SupraBank 2024, Proximal charge effects on guest binding to a non-polar pocket (dataset).

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Please find here information about the scholarly article describing the results derived from that data.

P. Suating, T. T. Nguyen, N. E. Ernst, Y. Wang, J. H. Jordan, C. L. D. Gibb, H. S. Ashbaugh, B. C. Gibb, Chem. Sci. 2020, 11, 3656–3663.

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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Chlorobenzoic acid (2.173913043478261 M) and exo-OA (0 — 4.347826086956522 M).