Interaction

curated

Interaction Scheme

Molecule

Untitled
Pyrrole

c = 0.0 — 2000.0 µM

Host

Cb7
CB7

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1700.0 ± 200.0 M-1
Kd =
logKa = 3.23 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.44 ± 0.29 -4.41 ± 0.07
ΔH = -30.0 ± 1.0 -7.17 ± 0.24
-TΔS = 11.0 ± 2.0 2.63 ± 0.48
J mol-1 K-1 cal mol-1 K-1
ΔS = -36.9 ± 6.7 -8.8 ± 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 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 Pyrrole (0.011764705882352941 M) and CB7 (0 — 0.023529411764705882 M).