Interaction

curated

Interaction Scheme

Molecule

Untitled
2-phenylethylamine hydrochloride

c = 5000.0 — 50000.0 µM

Host

Tetraacetic acid cyclophane 1
2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetr...

c = 5000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 39.81 ± 9.25 M-1
Kd =
logKa = 1.6 ± 0.1
T 23.0 °C ≈ 296 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.07 ± 0.58 -2.17 ± 0.14
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide
Additives Sodium sulfate
pH 8.0
Please find here information about the dataset this interaction is part of.
Citation:

M. B. Inoue, E. F. Velazquez, M. Inoue, Q. Fernando, SupraBank 2024, Molecular recognition of phenethylamine, tyramine and dopamine with new anionic cyclophanes in aqueous media (dataset). https://doi.org/10.34804/supra.20210928346

Link: https://doi.org/10.34804/supra.20210928346
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. B. Inoue, E. F. Velazquez, M. Inoue, Q. Fernando, J. Chem. Soc., Perkin Trans. 2 1997, 2113–2118.

Link: https://doi.org/10.1039/A700242D
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2-phenylethylamine hydrochloride (0.5023863350916855 M) and 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid (0 — 1.004772670183371 M).