Interaction Scheme
Molecule
I-
Host
semithio-Bambus[6]uril
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.63⋅105 | ± 2.36⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -30.94 | ± 3.6 | -7.39 | ± 0.86 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | H-1 | ||
| = | 5.13 ppm | ||
| = | 5.75 ppm | ||
| = | 0.62 ppm | ||
| δbound⁄δfree | = | 1.12 | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Dimethyl sulfoxide-d6 |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. Singh, E. Solel, E. Keinan, O. Reany, SupraBank 2024, Dual-Functional Semithiobambusurils (dataset). https://doi.org/10.34804/supra.20210928136 |
| Link: | https://doi.org/10.34804/supra.20210928136 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Singh, E. Solel, E. Keinan, O. Reany, Chem. Eur. J. 2014, 21, 536–540. |
| Link: | https://doi.org/10.1002/chem.201404210 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (7.60378790298175e-05 M) and semithio-Bambus[6]uril (0 — 0.000152075758059635 M).
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