Interaction Scheme
Molecule
(S)-Propranolol hydrochloride
c = 91000.0 µM
Host
β-CD
c = 1200.0 — 1390.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 117.0 | ± 10.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -11.81 | ± 0.21 | -2.82 | ± 0.05 |
| ΔH | = | -20.3 | ± 0.5 | -4.85 | ± 0.12 |
| -TΔS | = | 8.5 | ± 0.6 | 2.03 | ± 0.14 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -28.5 | ± 2.0 | -6.8 | ± 0.5 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | cell | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM acetate pH-4.8 |
| Solvents | water | |
| Additives | Sodium acetate | |
| acetic acid | ||
| Source of Concentration | ||
| Total concentration | 50.0 mM | |
| pH | 4.8 |
Please find here information about the dataset this interaction is part of.
| Citation: |
Y. Inoue, M. Rekharsky, SupraBank 2026, Chiral Recognition Thermodynamics of β-Cyclodextrin: The Thermodynamic Origin of Enantioselectivity and the Enthalpy−Entropy Compensation Effect (dataset). https://doi.org/10.34804/supra.20210928379 |
| Link: | https://doi.org/10.34804/supra.20210928379 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Rekharsky, Y. Inoue, J. Am. Chem. Soc. 2000, 122, 4418–4435. |
| Link: | https://doi.org/10.1021/ja9921118 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of (S)-Propranolol hydrochloride (0.17094017094017094 M) and β-CD (0 — 0.3418803418803419 M).
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