Interaction Scheme
Molecule
2-Methyl-3-phenyloxirane
Host
syn-Amide Naphthotube
c = 200.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.59⋅105 | ± 1.59⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.69 | ± 0.25 | -7.1 | ± 0.06 |
| ΔH | = | -23.8 | ± 2.38 | -5.69 | ± 0.57 |
| -TΔS | = | -5.9 | ± 0.59 | -1.41 | ± 0.14 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 19.8 | ± 2.0 | 4.7 | ± 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: | syringe | ||
| Partner: | cell | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Ke, W. Jiang, S. Wang, L. Wang, Z. Chen, W. Liu, SupraBank 2024, Molecular Recognition and Chirality Sensing of Epoxides in Water Using Endo-Functionalized Molecular Tubes (dataset). https://doi.org/10.34804/supra.20210928106 |
| Link: | https://doi.org/10.34804/supra.20210928106 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L.-L. Wang, Z. Chen, W.-E. Liu, H. Ke, S.-H. Wang, W. Jiang, J. Am. Chem. Soc. 2017, 139, 8436–8439. |
| Link: | https://doi.org/10.1021/jacs.7b05021 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 2-Methyl-3-phenyloxirane (0.00012578616352201257 M) and syn-Amide Naphthotube (0 — 0.00025157232704402514 M).
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