Interaction Scheme
Molecule
TBAI
c = 0.0 — 2500.0 µM
Host
Pseudocyclopeptide iodide
c = 250.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 141.25 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -12.27 | -2.93 |
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 | Complex Mixture | |
| Solvents | DMSO-d6 | 97.5 % |
| water | 2.5 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Mungalpara, S. Stegmüller, S. Kubik, SupraBank 2025, A neutral halogen bonding macrocyclic anion receptor based on a pseudocyclopeptide with three 5-iodo-1,2,3-triazole subunits (dataset). https://doi.org/10.34804/supra.2021092855 |
| Link: | https://doi.org/10.34804/supra.2021092855 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
D. Mungalpara, S. Stegmüller, S. Kubik, Chem. Commun. 2017, 53, 5095–5098. |
| Link: | https://doi.org/10.1039/c7cc02424j |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of TBAI (0.1415929203539823 M) and Pseudocyclopeptide iodide (0 — 0.2831858407079646 M).
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