Interaction

curated

Interaction Scheme

Molecule

Thiabendazole
Thiabendazole

c = 100.0 µM

Host

Cb7
CB7

c = 0.0 — 2000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.80⋅106 ± 4.00⋅105 M-1
Kd =
logKa = 6.26 ± 0.1
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -35.71 ± 0.56 -8.53 ± 0.13
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
pH 3.4
Please find here information about the dataset this interaction is part of.
Citation:

W. Nau, N. Saleh, A. Koner, SupraBank 2024, Activation and Stabilization of Drugs by Supramolecular pKaShifts: Drug‐Delivery Applications Tailored for Cucurbiturils (dataset). https://doi.org/10.34804/supra.20210928230

Link: https://doi.org/10.34804/supra.20210928230
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

N. Saleh, A. L. Koner, W. M. Nau, Angew. Chem. Int. Ed. 2008, 47, 5398–5401.

Link: https://doi.org/10.1002/anie.200801054
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Thiabendazole (1.1111111111111112e-05 M) and CB7 (0 — 2.2222222222222223e-05 M).