Interaction Scheme
Molecule
4-Methylbenzenesulfonate
Host
Bn12BU
Cofactor
water
Binding Properties
| 𝜈 | Molecule 2 : 1 Host | ||
| Ka = | 1.0 | M-2 | |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | 0.0 | 0.0 |
- Comment
- Binding not determined. Wet chloroform-d1 as solvent. Mixture of 1:1 and 2:1 complexes.
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Associative Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | H-1 | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture |
| Solvents | CDCl3 |
| Additives | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
A. E. Kaifer, V. Havel, V. Sindelar, M. Necas, SupraBank 2024, Water-mediated inclusion of benzoates and tosylates inside the bambusuril macrocycle (dataset). https://doi.org/10.34804/supra.2021092832 |
| Link: | https://doi.org/10.34804/supra.2021092832 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
V. Havel, V. Sindelar, M. Necas, A. E. Kaifer, Chem. Commun. 2014, 50, 1372–1374. |
| Link: | https://doi.org/10.1039/c3cc47828a |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Methylbenzenesulfonate (20.0 M) and Bn12BU (0 — 40.0 M).
Please sign in: customize the simulation by signing in to the SupraBank.
