Interaction Scheme
Molecule
p-xylylenediamine dihydrochloride
Host
CB7-OH
c = 100.0 µM
Indicator
1-Adamantylammonium
c = 200.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.40⋅109 | ± 7.00⋅108 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -52.21 | ± 1.36 | -12.48 | ± 0.33 |
| ΔH | = | -56.2 | ± 1.2 | -13.43 | ± 0.29 |
| -TΔS | = | 2.69 | ± 1.0 | 0.64 | ± 0.24 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -9.0 | ± 3.4 | -2.2 | ± 0.8 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
| Indicator: | 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: |
M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2025, 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 p-xylylenediamine dihydrochloride (1.4285714285714286e-08 M) and CB7-OH (0 — 2.8571428571428572e-08 M).
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