Interaction Scheme
Molecule
2,3-Diazabicyclo(2.2.2)oct-2-ene
c = 0.0 — 2000.0 µM
Host
CB7
c = 200.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.34⋅107 | ± 2.00⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -40.68 | ± 0.04 | -9.72 | ± 0.01 |
| ΔH | = | -75.0 | ± 1.0 | -17.93 | ± 0.24 |
| -TΔS | = | 34.0 | ± 2.0 | 8.13 | ± 0.48 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -114.0 | ± 6.7 | -27.3 | ± 1.6 |
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 |
Please find here information about the dataset this interaction is part of.
| Citation: |
W. M. Nau, O. A. Scherman, V. D. Uzunova, F. Biedermann, A. De Simone, SupraBank 2024, Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils (dataset). https://doi.org/10.34804/supra.2021092897 |
| Link: | https://doi.org/10.34804/supra.2021092897 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
F. Biedermann, V. D. Uzunova, O. A. Scherman, W. M. Nau, A. De Simone, J. Am. Chem. Soc. 2012, 134, 15318–15323. |
| Link: | https://doi.org/10.1021/ja303309e |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,3-Diazabicyclo(2.2.2)oct-2-ene (1.4925373134328358e-06 M) and CB7 (0 — 2.9850746268656716e-06 M).
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