Interaction Scheme
Molecule
UA
c = 125.0 µM
Host
p-HiCage
c = 0.0 — 333.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.61⋅104 | ± 600.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -25.21 | ± 0.06 | -6.03 | ± 0.01 |
| ΔH | = | -5.15 | ± 0.04 | -1.23 | ± 0.01 |
| -TΔS | = | -20.1 | -4.8 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 67.4 | 16.1 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal PEAQ-ITC | ||
| VCell | = | 200.0 𝜇L | |
| VSyringe | = | 40.0 𝜇L | |
| cmolecule | = | 125.0 𝜇M cell | |
| cpartner | = | 1998.0 𝜇M syringe | |
| Ninjection | = | 18 | |
| Vinjection | = | 4.0 𝜇L | |
| Vinit | = | 2.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
S. Zhuang, G. Wu, J. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z. Li, D. Zhang, SupraBank 2025, Water-soluble hexakis-imidazolium cages (dataset). https://doi.org/10.34804/supra.20250408599 |
| Link: | https://doi.org/10.34804/supra.20250408599 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
S.-Y. Zhuang, G. Wu, J.-D. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z.-T. Li, D.-W. Zhang, Org. Chem. Front. 2024, 11, 414–421. |
| Link: | https://doi.org/10.1039/d3qo01780j |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of UA (0.0007662835249042146 M) and p-HiCage (0 — 0.0015325670498084292 M).
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