Interaction

curated

Interaction Scheme

Molecule

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

c = 0.0 — 400.0 µM

Host

Cb8
CB8

c = 40.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.60⋅104 ± 3000.0 M-1
Kd =
logKa = 4.2 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.0 ± 0.47 -5.74 ± 0.11
ΔH = -37.0 ± 1.0 -8.84 ± 0.24
-TΔS = 13.0 ± 3.0 3.11 ± 0.72
J mol-1 K-1 cal mol-1 K-1
ΔS = -43.6 ± 10.1 -10.4 ± 2.4
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, O. A. Scherman, V. D. Uzunova, F. Biedermann, A. De Simone, SupraBank 2024, Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils (dataset). https://doi.org/10.34804/supra.2021092897

Link: https://doi.org/10.34804/supra.2021092897
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, V. D. Uzunova, O. A. Scherman, W. M. Nau, A. De Simone, J. Am. Chem. Soc. 2012, 134, 15318–15323.

Link: https://doi.org/10.1021/ja303309e
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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 (0.00125 M) and CB8 (0 — 0.0025 M).