Interaction Scheme
Molecule
1,4-diazabicyclo[2.2.2]octane
c = 0.0 — 20000.0 µM
Host
syn-Urea Naphthotube
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1470.0 | ± 40.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -18.08 | ± 0.07 | -4.32 | ± 0.02 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 2H | ||
| = | 0.63 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Chloroform-D |
Please find here information about the dataset this interaction is part of.
| Citation: |
G. Huang, K. Rissanen, W. Jiang, Z. He, C. Cai, F. Pan, D. Yang, SupraBank 2024, Bis-urea macrocycles with a deep cavity (dataset). https://doi.org/10.34804/supra.20210928385 |
| Link: | https://doi.org/10.34804/supra.20210928385 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
G. Huang, Z. He, C.-X. Cai, F. Pan, D. Yang, K. Rissanen, W. Jiang, Chem. Commun. 2015, 51, 15490–15493. |
| Link: | https://doi.org/10.1039/c5cc06768e |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,4-diazabicyclo[2.2.2]octane (0.013605442176870748 M) and syn-Urea Naphthotube (0 — 0.027210884353741496 M).
Please sign in: customize the simulation by signing in to the SupraBank.
