Interaction Scheme
Molecule
(6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopen...
Host
Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dic...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.30⋅105 | ± | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -31.5 | ± 0.0 | -7.53 | ± 0.0 |
| ΔH | = | -30.8 | ± 1.1 | -7.36 | ± 0.26 |
| -TΔS | = | 1.0 | ± 0.7 | 0.24 | ± 0.17 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -3.4 | ± 2.3 | -0.8 | ± 0.6 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MCS-ITC MicroCal Malvern Panalytical | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
| Ninjection | = | 30 | |
| Vinjection | = | 10.0 𝜇L | |
| Vinit | = | 3.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Buffer System | 10 mM borate saline pH-9 |
| Solvents | water | 100.0 % |
| Additives | Sodium tetrabor... | 10.0 mM |
| sodium chloride | ||
| hydrochloric acid | ||
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 9.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
P. Corbett, J. Sanders, S. Otto, SupraBank 2024, Exploring the Relation between Amplification and Binding in Dynamic Combinatorial Libraries of Macrocyclic Synthetic Receptors in Water (dataset). https://doi.org/10.34804/supra.202109288 |
| Link: | https://doi.org/10.34804/supra.202109288 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
P. T. Corbett, J. K. M. Sanders, S. Otto, Chem. Eur. J. 2008, 14, 2153–2166. |
| Link: | https://doi.org/10.1002/chem.200701413 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-ium (6.0606060606060605e-05 M) and Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane (0 — 0.00012121212121212121 M).
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