Interaction Scheme
Molecule
3-Chlorobenzoic acid
c = 1000.0 µM
Host
Octa acid
c = 1000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 7050.0 | ± 568.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -21.97 | ± 0.2 | -5.25 | ± 0.05 |
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 borate pD-9.2 |
| Solvents | Deuterium Oxide | |
| Additives | Borax | 10.0 mM |
| sodium deuteroxide | ||
| Deuterium chloride | ||
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 9.2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
C. L. D. Gibb, B. C. Gibb, SupraBank 2024, Binding of cyclic carboxylates to octa-acid deep-cavity cavitand (dataset). https://doi.org/10.34804/supra.20210928372 |
| Link: | https://doi.org/10.34804/supra.20210928372 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
C. L. D. Gibb, B. C. Gibb, J Comput Aided Mol Des 2013, 28, 319–325. |
| Link: | https://doi.org/10.1007/s10822-013-9690-2 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Chlorobenzoic acid (0.0028368794326241137 M) and Octa acid (0 — 0.005673758865248227 M).
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