Interaction Scheme
Molecule
4-Bromophenyl-methylpyridinium
c = 0.0 — 4.0 µM
Host
WNBP
c = 1.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.54⋅105 | ± 1.40⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.61 | ± 0.23 | -7.08 | ± 0.05 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | PEAQ-ITC (Malvern Micro Cal) | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 10 mM phosphate pH-7.0 |
| Solvents | water | 100.0 % |
| Additives | Disodium hydrog... | 5.8 mM |
| Sodium dihydro... | 4.2 mM | |
| Source of Concentration | estimated | |
| Total concentration | 10.0 mM | |
| pH | 7.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. Dong, W. Qi, G. Sun, K. Xu, Y. Ma, J. Lv, L. Zhao, Z. Zhang, C. Li, SupraBank 2024, Synthesis of a water-soluble naphthalene-based macrocycle and its host–guest properties (dataset). https://doi.org/10.34804/supra.20230818489 |
| Link: | https://doi.org/10.34804/supra.20230818489 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Dong, W. Qi, G. Sun, K. Xu, Y. Ma, J.-F. Lv, L. Zhao, Z.-Y. Zhang, C. Li, Org. Biomol. Chem. 2023, DOI 10.1039/d3ob00338h. |
| Link: | https://doi.org/10.1039/d3ob00338h |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Bromophenyl-methylpyridinium (0.00012987012987012987 M) and WNBP (0 — 0.00025974025974025974 M).
Please sign in: customize the simulation by signing in to the SupraBank.
