Interaction Scheme
Molecule
Propranolol hydrochloride
Host
Molecular Tweezer-sodium dimethylphosphonate
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1360.0 | ± 81.6 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -17.89 | ± 0.15 | -4.28 | ± 0.04 |
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 | ||
| = | 0.5 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | deuterated methanol |
Please find here information about the dataset this interaction is part of.
| Citation: |
F. Klärner, T. Schrader, M. Fokkens, SupraBank 2024, A Molecular Tweezer for Lysine and Arginine (dataset). https://doi.org/10.34804/supra.20210928337 |
| Link: | https://doi.org/10.34804/supra.20210928337 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Fokkens, T. Schrader, F.-G. Klärner, J. Am. Chem. Soc. 2005, 127, 14415–14421. |
| Link: | https://doi.org/10.1021/ja052806a |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Propranolol hydrochloride (0.014705882352941176 M) and Molecular Tweezer-sodium dimethylphosphonate (0 — 0.029411764705882353 M).
Please sign in: customize the simulation by signing in to the SupraBank.
