Interaction Scheme
Molecule
4-methylpyridine
Host
sCx5
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 267.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -13.85 | -3.31 | ||
| ΔH | = | -34.2 | ± 0.1 | -8.17 | ± 0.02 |
| -TΔS | = | 20.3 | ± 0.1 | 4.85 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -68.1 | ± 0.3 | -16.3 | ± 0.1 |
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 | 100 mM phosphate pH-7.2 |
| Solvents | water | |
| Additives | Disodium hydrog... | 66.6 mM |
| Sodium dihydrog... | 33.4 mM | |
| Source of Concentration | estimated | |
| Total concentration | 100.0 mM | |
| pH | 7.2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Guo, Y. Liu, Y. Ma, Y. Chen, Q. Li, SupraBank 2024, Molecular Recognition Thermodynamics of Pyridine Derivatives by Sulfonatocalixarenes at Different pH Values (dataset). https://doi.org/10.34804/supra.20210928301 |
| Link: | https://doi.org/10.34804/supra.20210928301 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Y. Liu, Y.-H. Ma, Y. Chen, D.-S. Guo, Q. Li, J. Org. Chem. 2006, 71, 6468–6473. |
| Link: | https://doi.org/10.1021/jo060851a |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-methylpyridine (0.0749063670411985 M) and sCx5 (0 — 0.149812734082397 M).
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