Interaction Scheme
Molecule
Choline
Host
Cx4R-C2
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 912.01 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -16.9 | -4.04 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
| = | 0.06 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Dimethyl sulfoxide-d6 |
Please find here information about the dataset this interaction is part of.
| Citation: |
A. Velásquez-Silva, R. S. Forero, E. Sanabria, A. Pérez-Redondo, M. MALDONADO, SupraBank 2024, Host-guest inclusion systems of tetra(alkyl)resorcin [4]arenes with choline in DMSO: Dynamic NMR studies and X-ray structural characterization of the 1:1 inclusion complex (dataset). https://doi.org/10.34804/supra.20210928329 |
| Link: | https://doi.org/10.34804/supra.20210928329 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
A. Velásquez-Silva, R. S. Forero, E. Sanabria, A. Pérez-Redondo, M. Maldonado, Journal of Molecular Structure 2019, 1198, 126846. |
| Link: | https://doi.org/10.1016/j.molstruc.2019.07.093 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Choline (0.021929584105437442 M) and Cx4R-C2 (0 — 0.043859168210874884 M).
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