Interaction Scheme

Molecule

1 adamantyl%28trimethyl%29ammonium
1-Adamantyl(trimethyl)ammonium

Host

P6a %28ch2cooh%29
P6A-(CH2COOH)

Indicator

1 adamantylammonium chloride
1-Adamantylammonium chloride

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.69⋅1010 ± 1.60⋅109 M-1
Kd =
logKa = 10.57 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -60.32 ± 0.11 -14.42 ± 0.03
ΔH = -69.45 ± 0.13 -16.6 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Indicator: syringe
Detailed information about the solvation.
Solvent System Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydrog... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

W. Xue, P. Zavalij, L. Isaacs, SupraBank 2021, Pillar[ n ]MaxQ: A New High Affinity Host Family for Sequestration in Water (dataset). https://doi.org/10.34804/supra.2021092890

Link: https://doi.org/10.34804/supra.2021092890
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. Xue, P. Y. Zavalij, L. Isaacs, Angew. Chem. Int. Ed. 2020, 59, 13313–13319.

Link: https://doi.org/10.1002/anie.202005902
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Adamantyl(trimethyl)ammonium (5.420054200542005e-10 M) and P6A-(CH2COOH) (0 — 1.084010840108401e-09 M).