Interaction

curated

Interaction Scheme

Molecule

Acetate
Acetate

c = 0.0 — 5100.0 µM

Host

Bn12bu1
Bn12BU

c = 520.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.60⋅105 ± 1.12⋅105 M-1
Kd =
logKa = 5.75 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.81 ± 0.5 -7.84 ± 0.12
ΔH = -27.2 ± 2.72 -6.5 ± 0.65
-TΔS = -5.6 -1.34
J mol-1 K-1 cal mol-1 K-1
ΔS = 18.8 4.5
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: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, SupraBank 2024, Anion Binding Inside a Bambus[6]uril Macrocycle in Chloroform (dataset). https://doi.org/10.34804/supra.20210928359

Link: https://doi.org/10.34804/supra.20210928359
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, V. Sindelar, ChemPlusChem 2015, 80, 1601–1606.

Link: https://doi.org/10.1002/cplu.201500345
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Acetate (3.571428571428572e-05 M) and Bn12BU (0 — 7.142857142857143e-05 M).