Interaction Scheme

Molecule

%28r%29 %28 %29 mandelate
(R)-(−)-Mandelate

c = 380.0 — 580.0 µM

Host

Doc2

c = 770.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2100.0 ± 300.0 M-1
Kd =
logKa = 3.32 ± 0.06
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.28 ± 0.36 -4.61 ± 0.09
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. Sindelar, SupraBank 2024, Chiral Bambusurils for Enantioselective Recognition of Carboxylate Anion Guests (dataset). https://doi.org/10.34804/supra.2021092825

Link: https://doi.org/10.34804/supra.2021092825
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Sokolov, V. Šindelář, Chem. Eur. J. 2018, 24, 15482–15485.

Link: https://doi.org/10.1002/chem.201802748
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (R)-(−)-Mandelate (0.009523809523809525 M) and (1R,5S)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril (0 — 0.01904761904761905 M).