Interaction Scheme
Molecule
Bis(trimethylaminio)adamantane
Host
CB8
Indicator
Bis(aminomethyl)anilino-1H-1,3,5-triazin-2-one
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.11⋅1011 | ± 2.80⋅1010 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -63.05 | ± 0.64 | -15.07 | ± 0.15 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM deuterated acetate pD-4.7 |
| Solvents | Deuterium Oxide | 100.0 % |
| Additives | Na-2,2,2-trideu... | 50.0 mM |
| Source of Concentration | estimated | |
| Total concentration | 50.0 mM | |
| pH | 4.3 |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Isaacs, P. Y. Zavalij, S. Liu, P. Mukhopadhyay, C. Ruspic, S. Chakrabarti, SupraBank 2024, The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems (dataset). https://doi.org/10.34804/supra.20210928388 |
| Link: | https://doi.org/10.34804/supra.20210928388 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
S. Liu, C. Ruspic, P. Mukhopadhyay, S. Chakrabarti, P. Y. Zavalij, L. Isaacs, J. Am. Chem. Soc. 2005, 127, 15959–15967. |
| Link: | https://doi.org/10.1021/ja055013x |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Bis(trimethylaminio)adamantane (1.8018018018018017e-10 M) and CB8 (0 — 3.6036036036036034e-10 M).
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