Interaction Scheme

Molecule

Hexane 1 6 diaminium chloride
Hexanediamine dihydrochloride

Host

P5a cooh
P5A-COOH

Indicator

Hexamethylpentane 1 5 diaminium iodide
hexamethylpentane-1,5-diaminium iodide

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.11⋅107 ± 1.90⋅106 M-1
Kd =
logKa = 7.32 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.81 ± 0.22 -9.99 ± 0.05
ΔH = -17.99 ± 0.2 -4.3 ± 0.05
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 Hexanediamine dihydrochloride (9.47867298578199e-07 M) and P5A-COOH (0 — 1.895734597156398e-06 M).