Interaction Scheme
Molecule
2-(pent-4-en-1-yl)oxirane
Host
syn-Amide Naphthotube
c = 200.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.05⋅104 | ± 2050.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -24.61 | ± 0.25 | -5.88 | ± 0.06 |
| ΔH | = | -10.6 | ± 1.06 | -2.53 | ± 0.25 |
| -TΔS | = | -14.0 | ± 1.4 | -3.35 | ± 0.33 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 47.0 | ± 4.7 | 11.2 | ± 1.1 |
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 2025, 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-(pent-4-en-1-yl)oxirane (0.000975609756097561 M) and syn-Amide Naphthotube (0 — 0.001951219512195122 M).
Please sign in: customize the simulation by signing in to the SupraBank.
