Interaction Scheme

Molecule

%28s%29 %28 %29 mandelate
(S)-(+)-Mandelate

c = 340.0 — 500.0 µM

Host

Doc2

c = 700.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2600.0 ± 300.0 M-1
Kd =
logKa = 3.41 ± 0.05
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.82 ± 0.29 -4.74 ± 0.07
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Dimethyl sulfoxide-d6
Please find here information about the dataset this interaction is part of.
Citation:

J. Sokolov, V. Šindelář, A. Štefek, SupraBank 2024, Functionalized Chiral Bambusurils: Synthesis and Host‐Guest Interactions with Chiral Carboxylates (dataset). https://doi.org/10.34804/supra.2021092843

Link: https://doi.org/10.34804/supra.2021092843
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Sokolov, A. Štefek, V. Šindelář, ChemPlusChem 2020, 85, 1307–1314.

Link: https://doi.org/10.1002/cplu.202000261
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (S)-(+)-Mandelate (0.007692307692307693 M) and (1R,5S)-2-(4-Carboxybenzyl)-4-methylbambus[6]uril (0 — 0.015384615384615385 M).