Interaction Scheme
Molecule
4-Chlorobenzoic acid
c = 0.0 — 41666.0 µM
Host
exo-OA
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 9.2 | ± 3.1 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| 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.
| Citation: |
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). https://doi.org/10.34804/supra.2021092879 |
| Link: | https://doi.org/10.34804/supra.2021092879 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
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. |
| Link: | https://doi.org/10.1039/c9sc06268h |
| Export: | BibTex | RIS | EndNote | |
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).
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