Interaction Scheme
Molecule
1,2,3-benzotriazole
c ≈ 0.0 — 200.0 µM
Host
CyP6Q[6]
c = 100.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4.09⋅105 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -32.03 | -7.66 | ||
| ΔH | = | -21.7 | -5.19 | ||
| -TΔS | = | -10.33 | -2.47 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 34.6 | 8.3 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | Nano ITC | ||
| VCell | = | 1000.0 𝜇L | |
| VSyringe | = | 250.0 𝜇L | |
| cmolecule | = | 1000.0 𝜇M syringe | |
| cpartner | = | 100.0 𝜇M cell | |
| Vinjection | = | 8.0 𝜇L | |
| Vinit | = | 8.0 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: |
X. Xiao, C. Redshaw, X. Dai, J. Zheng, Y. Ma, N. Yang, P. Ma, SupraBank 2024, Supramolecular self-assembly between cyclopentanocucurbit[6]uril and 1H-benzotriazole (dataset). https://doi.org/10.34804/supra.20240815570 |
| Link: | https://doi.org/10.34804/supra.20240815570 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
X. Dai, X. Xiao, J. Zheng, Y. Ma, N.-Q. Yang, C. Redshaw, P.-H. Ma, Journal of Molecular Structure 2024, 1296, 136937. |
| Link: | https://doi.org/10.1016/j.molstruc.2023.136937 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,2,3-benzotriazole (4.8911714355588165e-05 M) and CyP6Q[6] (0 — 9.782342871117633e-05 M).
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