Interaction Scheme
Molecule
trans-4-Methylcyclohexane carboxylic acid
c = 0.0 — 223.4 µM
Host
Octa acid
c = 150.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.82⋅105 | ± 3950.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -31.86 | ± 0.03 | -7.61 | ± 0.01 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MircoCal VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| cmolecule | = | 1500.0 𝜇M syringe | |
| cpartner | = | 150.0 𝜇M cell | |
| Ninjection | = | 28 | |
| Vinjection | = | 9.0 𝜇L | |
| Vinit | = | 2.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Buffer System | 10 mM borate ph-9.2 |
| Solvents | water | 100.0 % |
| Additives | Sodium tetrabor... | 10.0 mM |
| hydrochloric acid | ||
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 9.2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
C. L. D. Gibb, B. C. Gibb, SupraBank 2024, Binding of cyclic carboxylates to octa-acid deep-cavity cavitand (dataset). https://doi.org/10.34804/supra.20210928372 |
| Link: | https://doi.org/10.34804/supra.20210928372 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
C. L. D. Gibb, B. C. Gibb, J Comput Aided Mol Des 2013, 28, 319–325. |
| Link: | https://doi.org/10.1007/s10822-013-9690-2 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of trans-4-Methylcyclohexane carboxylic acid (5.2356020942408376e-05 M) and Octa acid (0 — 0.00010471204188481675 M).
Please sign in: customize the simulation by signing in to the SupraBank.
