Interaction Scheme
Molecule
2-Methyl-3-phenyloxirane
Host
anti-Amide Naphthotube
c = 200.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.00⋅105 | ± 1.00⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -28.54 | ± 0.25 | -6.82 | ± 0.06 |
| ΔH | = | -23.2 | ± 2.32 | -5.54 | ± 0.55 |
| -TΔS | = | -5.4 | ± 0.54 | -1.29 | ± 0.13 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 18.1 | ± 1.8 | 4.3 | ± 0.4 |
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 (0.0002 M) and anti-Amide Naphthotube (0 — 0.0004 M).
Please sign in: customize the simulation by signing in to the SupraBank.
