Interaction Scheme
Molecule
(2S)-2-[4-(2-Methylpropyl)phenyl]propanoate
c = 340.0 — 500.0 µM
Host
c = 700.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 6700.0 | ± 1000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -22.21 | ± 0.38 | -5.31 | ± 0.09 |
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 | ||
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: |
J. Sokolov, V. Šindelář, A. Štefek, SupraBank 2024, Functionalized Chiral Bambusurils: Synthesis and Host‐Guest Interactions with Chiral Carboxylates (dataset). https://doi.org/10.34804/supra.2021092843 |
| Link: | https://doi.org/10.34804/supra.2021092843 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
J. Sokolov, A. Štefek, V. Šindelář, ChemPlusChem 2020, 85, 1307–1314. |
| Link: | https://doi.org/10.1002/cplu.202000261 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of (2S)-2-[4-(2-Methylpropyl)phenyl]propanoate (0.0029850746268656717 M) and (1S,5R)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril (0 — 0.005970149253731343 M).
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