Interaction

curated

Interaction Scheme

Molecule

Iodide
I-

c = 0.0 — 233.0 µM

Host

Untitled
2-hydroxyethylamide-BU

c = 106.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.30⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.11 ± 0.03
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.29 ± 0.19 -9.87 ± 0.05
ΔH = -69.0 ± 1.6 -16.49 ± 0.38
-TΔS = 27.8 6.64
J mol-1 K-1 cal mol-1 K-1
ΔS = -91.7 -21.9
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 Buffer System 100 mM potassium phosphate pH-7.2
Solvents water
Additives Dipotassium hyd... 61.0 mM
Potassium dihyd... 38.0 mM
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, E. Torti, V. Havel, M. A. Yawer, L. Ludvíková, M. Babiak, P. Klán, SupraBank 2024, Supramolecular Storage and Controlled Photorelease of an Oxidizing Agent using a Bambusuril Macrocycle (dataset). https://doi.org/10.34804/supra.2021092831

Link: https://doi.org/10.34804/supra.2021092831
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

E. Torti, V. Havel, M. A. Yawer, L. Ludvíková, M. Babiak, P. Klán, V. Sindelar, Chem. Eur. J. 2017, 23, 16768–16772.

Link: https://doi.org/10.1002/chem.201704948
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (1.5384615384615385e-06 M) and 2-hydroxyethylamide-BU (0 — 3.076923076923077e-06 M).