Interaction Scheme
Molecule
Protonated 1-isopropyl-4-methyl-DBO
Host
Cx4
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4.90⋅104 | ± 4900.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -26.77 | ± 0.25 | -6.4 | ± 0.06 |
- Comment
- extrapolated Ka
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: |
W. M. Nau, H. Bakirci, A. L. Koner, T. Schwarzlose, SupraBank 2024, Analysis of Host-Assisted Guest Protonation Exemplified forp-Sulfonatocalix[4]arene—Towards Enzyme-Mimetic pKa Shifts (dataset). https://doi.org/10.34804/supra.2021092894 |
| Link: | https://doi.org/10.34804/supra.2021092894 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H. Bakirci, A. L. Koner, T. Schwarzlose, W. M. Nau, Chem. Eur. J. 2006, 12, 4799–4807. |
| Link: | https://doi.org/10.1002/chem.200501479 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Protonated 1-isopropyl-4-methyl-DBO (0.00040816326530612246 M) and Cx4 (0 — 0.0008163265306122449 M).
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