Interaction Scheme
Molecule
DBF-5kPEGOMe
Host
CB8
Cofactor
1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyri...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.20⋅105 | ± 3.00⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -30.49 | ± 0.34 | -7.29 | ± 0.08 |
| ΔH | = | -49.5 | ± 0.4 | -11.83 | ± 0.1 |
| -TΔS | = | 19.0 | ± 0.8 | 4.54 | ± 0.19 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -63.7 | ± 2.7 | -15.2 | ± 0.6 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Associative Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
| Cofactor: | 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: |
O. A. Scherman, F. Biedermann, SupraBank 2024, Cucurbit[8]uril Mediated Donor–Acceptor Ternary Complexes: A Model System for Studying Charge-Transfer Interactions (dataset). https://doi.org/10.34804/supra.2021092867 |
| Link: | https://doi.org/10.34804/supra.2021092867 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
F. Biedermann, O. A. Scherman, J. Phys. Chem. B 2012, 116, 2842–2849. |
| Link: | https://doi.org/10.1021/jp2110067 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of DBF-5kPEGOMe (9.09090909090909e-05 M) and CB8 (0 — 0.0001818181818181818 M).
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