Interaction Scheme
Molecule
1-Adamantylammonium chloride
Host
CB7-OH
c = 100.0 µM
Indicator
p-Xylylendiamine 2+
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 9.70⋅1010 | ± 6.00⋅109 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -62.71 | ± 0.15 | -14.99 | ± 0.04 |
| ΔH | = | -70.1 | ± 0.8 | -16.75 | ± 0.19 |
| -TΔS | = | 7.51 | ± 0.7 | 1.79 | ± 0.17 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -25.2 | ± 2.3 | -6.0 | ± 0.6 |
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 | ||
| cpartner | = | 100.0 𝜇M cell | |
| Indicator: | 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 1-Adamantylammonium chloride (2.0618556701030928e-10 M) and CB7-OH (0 — 4.1237113402061855e-10 M).
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