Interaction

curated

Interaction Scheme

Molecule

Untitled
2,3-Diazabicyclo(2.2.2)oct-2-ene

Host

Cx4
Cx4

c = 0.0 — 8000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1200.0 ± 120.0 M-1
Kd =
logKa = 3.08 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.58 ± 0.25 -4.2 ± 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
Nucleus 1H
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide
Additives sodium deuteroxide
pH 3.4
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, H. Bakirci, A. L. Koner, T. Schwarzlose, SupraBank 2024, Analysis of Host-Assisted Guest Protonation Exemplified forp-Sulfonatocalix[4]arene—Towards Enzyme-Mimetic pKa Shifts (dataset). https://doi.org/10.34804/supra.2021092894

Link: https://doi.org/10.34804/supra.2021092894
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Bakirci, A. L. Koner, T. Schwarzlose, W. M. Nau, Chem. Eur. J. 2006, 12, 4799–4807.

Link: https://doi.org/10.1002/chem.200501479
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,3-Diazabicyclo(2.2.2)oct-2-ene (0.016666666666666666 M) and Cx4 (0 — 0.03333333333333333 M).