Interaction Scheme
Molecule
4,4'-Bipyridine dihydrochloride
Host
CB7-OH
c = 100.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.10⋅106 | ± 2.00⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -36.09 | ± 0.24 | -8.63 | ± 0.06 |
| ΔH | = | -36.1 | ± 0.6 | -8.63 | ± 0.14 |
| -TΔS | = | 0.06 | ± 0.6 | 0.01 | ± 0.14 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -0.2 | ± 2.0 | -0.0 | ± 0.5 |
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 | ||
| cpartner | = | 100.0 𝜇M cell | |
| Vinjection | = | 5.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2024, Synthesis and Binding Properties of Monohydroxycucurbit[7]uril: A Key Derivative for the Functionalization of Cucurbituril Hosts (dataset). https://doi.org/10.34804/supra.20210928375 |
| Link: | https://doi.org/10.34804/supra.20210928375 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
N. Dong, J. He, T. Li, A. Peralta, M. R. Avei, M. Ma, A. E. Kaifer, J. Org. Chem. 2018, 83, 5467–5473. |
| Link: | https://doi.org/10.1021/acs.joc.8b00382 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,4'-Bipyridine dihydrochloride (9.523809523809523e-06 M) and CB7-OH (0 — 1.9047619047619046e-05 M).
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