Interaction Scheme
Molecule
ACh
Host
Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphtha...
c = 2500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4064.0 | ± 328.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -20.6 | ± 0.2 | -4.92 | ± 0.05 |
| ΔH | = | -15.1 | ± 0.1 | -3.61 | ± 0.02 |
| -TΔS | = | -5.5 | ± 0.1 | -1.31 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 18.4 | ± 0.3 | 4.4 | ± 0.1 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| cmolecule | = | 150000.0 𝜇M syringe | |
| cpartner | = | 2500.0 𝜇M cell | |
| Ninjection | = | 30 | |
| Vinjection | = | 5.0 𝜇L | |
| Vinit | = | 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: |
D. Bauer, B. Andrae, P. Gaß, D. Trenz, S. Becker, S. Kubik, SupraBank 2024, Functionalisable acyclic cucurbiturils (dataset). https://doi.org/10.34804/supra.2021092857 |
| Link: | https://doi.org/10.34804/supra.2021092857 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
D. Bauer, B. Andrae, P. Gaß, D. Trenz, S. Becker, S. Kubik, Org. Chem. Front. 2019, 6, 1555–1560. |
| Link: | https://doi.org/10.1039/c9qo00156e |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of ACh (0.004921259842519685 M) and Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate)-functionalizedCucurbiturils (0 — 0.00984251968503937 M).
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