Interaction Scheme
Molecule
N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane
Host
sCx4
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.50⋅107 | ± 1.00⋅106 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -40.96 | ± 0.17 | -9.79 | ± 0.04 |
| ΔH | = | -22.9 | ± 0.1 | -5.47 | ± 0.02 |
| -TΔS | = | -18.0 | ± 0.1 | -4.3 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 60.4 | ± 0.3 | 14.4 | ± 0.1 |
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: | syringe | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
| pH | 7.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Guo, Y. Liu, X. Hu, F. Ding, S. Peng, SupraBank 2025, Molecular recognition of amphiphilic p-sulfonatocalix[4]arene with organic ammoniums (dataset). https://doi.org/10.34804/supra.20210928218 |
| Link: | https://doi.org/10.34804/supra.20210928218 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
X.-Y. Hu, S. Peng, D.-S. Guo, F. Ding, Y. Liu, Supramolecular Chemistry 2014, 27, 336–345. |
| Link: | https://doi.org/10.1080/10610278.2014.967242 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane (1.3333333333333334e-06 M) and sCx4 (0 — 2.666666666666667e-06 M).
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