Interaction Scheme
Molecule
pentane-1,5-diaminium chloride
Host
mPheCB[6]
Indicator
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.96⋅108 | ± 1.20⋅107 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -48.13 | ± 0.15 | -11.5 | ± 0.04 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM deuterated acetate pD-4.74 |
| Solvents | Deuterium Oxide | 100.0 % |
| Additives | Sodium acetate | |
| Source of Concentration | estimated | |
| Total concentration | 50.0 mM | |
| pH | 4.34 |
Please find here information about the dataset this interaction is part of.
| Citation: |
V. Sindelar, M. S. A. Khan, L. Gilberg, M. Enderesova, SupraBank 2024, Cucurbiturils Substituted on the Methylene Bridge (dataset). https://doi.org/10.34804/supra.20210928183 |
| Link: | https://doi.org/10.34804/supra.20210928183 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L. Gilberg, M. S. A. Khan, M. Enderesova, V. Sindelar, Org. Lett. 2014, 16, 2446–2449. |
| Link: | https://doi.org/10.1021/ol500828k |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of pentane-1,5-diaminium chloride (1.0204081632653061e-07 M) and mPheCB[6] (0 — 2.0408163265306121e-07 M).
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