Interaction Scheme
Molecule
1-Phenyl-2-butanone
c = 800.0 µM
Host
CB7
c = 0.0 — 1000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4600.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| kin= | 4600000.0 | ± | M-1s-1 |
| kout= | 1000.0 | ± | s-1 |
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -20.91 | -5.0 |
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 | Single Solvent |
| Solvent | Deuterium Oxide |
Please find here information about the dataset this interaction is part of.
| Citation: |
E. Mezzina, F. Cruciani, G. Pedulli, M. Lucarini, SupraBank 2024, Nitroxide Radicals as Probes for Exploring the Binding Properties of the Cucurbit[7]uril Host (dataset). https://doi.org/10.34804/supra.20210928249 |
| Link: | https://doi.org/10.34804/supra.20210928249 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
E. Mezzina, F. Cruciani, G. F. Pedulli, M. Lucarini, Chem. Eur. J. 2007, 13, 7223–7233. |
| Link: | https://doi.org/10.1002/chem.200601830 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Phenyl-2-butanone (0.004347826086956522 M) and CB7 (0 — 0.008695652173913044 M).
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