Interaction Scheme

Molecule

Propranolol
Propranolol

c = 1.96 µM

Host

Adrenaline recognition in water schrader
Tetraphosphonate cyclophane

c = 0.0 — 7.84 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.80⋅107 ± 1.98⋅106 M-1
Kd =
logKa = 7.26 ± 0.05
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.69 ± 0.28 -9.96 ± 0.07
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = 0.93 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

T. Schrader, O. Molt, D. Rübeling, G. Schäfer, SupraBank 2024, Adrenaline Recognition in Water (dataset). https://doi.org/10.34804/supra.20210928324

Link: https://doi.org/10.34804/supra.20210928324
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

O. Molt, D. Rübeling, G. Schäfer, T. Schrader, Chem. Eur. J. 2004, 10, 4225–4232.

Link: https://doi.org/10.1002/chem.200400100
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Propranolol (1.111111111111111e-06 M) and Tetraphosphonate cyclophane (0 — 2.222222222222222e-06 M).