Interaction

curated

Interaction Scheme

Molecule

Estradiol
Estradiol

Host

Dimetoxinaphtaleneglycoluril trimer
Dimetoxinaphtaleneglycoluril trimer

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅104 ± 1000.0 M-1
Kd =
logKa = 4.15 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.67 ± 0.18 -5.66 ± 0.04
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 Buffer System 20 mM deuterated phosphate pD-7.4
Solvents Deuterium Oxide
Additives Disodium deuter... 15.1 mM
Sodium dideuter... 4.9 mM
Source of Concentration estimated
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

B. Zhang, L. Isaacs, V. Sindelar, L. Gilberg, P. Y. Zavalij, SupraBank 2024, Acyclic cucurbit[n]uril-type molecular containers: influence of glycoluril oligomer length on their function as solubilizing agents (dataset). https://doi.org/10.34804/supra.2021092839

Link: https://doi.org/10.34804/supra.2021092839
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. Gilberg, B. Zhang, P. Y. Zavalij, V. Sindelar, L. Isaacs, Org. Biomol. Chem. 2015, 13, 4041–4050.

Link: https://doi.org/10.1039/C5OB00184F
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Estradiol (0.0014285714285714286 M) and Dimetoxinaphtaleneglycoluril trimer (0 — 0.002857142857142857 M).