Interaction Scheme
Molecule
3-Nitrobenzoic acid
c = 0.0 — 5149.0 µM
Host
TEMOA
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1817.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -18.6 | -4.45 |
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-11.3 |
| Solvents | Deuterium Oxide | |
| Additives | Disodium phosph... | 8.0 mM |
| Trisodium phosp... | 2.0 mM | |
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 11.3 |
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 |
| Export: | BibTex | RIS | EndNote |
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 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Nitrobenzoic acid (0.01100715465052284 M) and TEMOA (0 — 0.02201430930104568 M).
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