Interaction

curated

Interaction Scheme

Molecule

Untitled
Pyrrole

c = 0.0 — 400.0 µM

Host

Cb6
CB6

c = 40.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.60⋅104 ± 3000.0 M-1
Kd =
logKa = 4.56 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.01 ± 0.21 -6.22 ± 0.05
ΔH = -23.0 ± 2.0 -5.5 ± 0.48
-TΔS = -3.0 ± 4.0 -0.72 ± 0.96
J mol-1 K-1 cal mol-1 K-1
ΔS = 10.1 ± 13.4 2.4 ± 3.2
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 (0.0005555555555555556 M) and CB6 (0 — 0.0011111111111111111 M).