Interaction Scheme

Molecule

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

c = 0.0 — 2000.0 µM

Host

Cb7
CB7

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.34⋅107 ± 2.00⋅105 M-1
Kd =
logKa = 7.13 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.68 ± 0.04 -9.72 ± 0.01
ΔH = -75.0 ± 1.0 -17.93 ± 0.24
-TΔS = 34.0 ± 2.0 8.13 ± 0.48
J mol-1 K-1 cal mol-1 K-1
ΔS = -114.0 ± 6.7 -27.3 ± 1.6
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 2022, 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 (1.4925373134328358e-06 M) and CB7 (0 — 2.9850746268656716e-06 M).