Interaction Scheme
Molecule
acetylalaninate
c = 1000.0 µM
Host
1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-p...
c = 0.0 — 5000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka < | 930.0 | ± 93.0 | M-1 |
| Kd < | |||
| logKa < | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | > | -16.94 | ± 0.25 | -4.05 | ± 0.06 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | DMSO-d6 | 60.0 % |
| water | 40.0 % | |
| water | ||
Please find here information about the dataset this interaction is part of.
| Citation: |
C. Schmuck, SupraBank 2024, Carboxylate Binding by 2-(Guanidiniocarbonyl)pyrrole Receptors in Aqueous Solvents: Improving the Binding Properties of Guanidinium Cations through Additional Hydrogen Bonds (dataset). https://doi.org/10.34804/supra.20210928209 |
| Link: | https://doi.org/10.34804/supra.20210928209 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
|
| Link: | https://doi.org/10.1002/(SICI)1521-3765(20000218)6:4%3C709::AID-CHEM709%3E3.0.CO;2-6 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of acetylalaninate (0.021505376344086023 M) and 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium (0 — 0.043010752688172046 M).
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