Interaction Scheme

Molecule

Ac d phe
Ac-D-Phe anion

c = 380.0 — 580.0 µM

Host

Doc2

c = 770.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2200.0 ± 400.0 M-1
Kd =
logKa = 3.34 ± 0.08
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.4 ± 0.46 -4.64 ± 0.11
Comment
In the original manuscript, the phenylalanine is wrongly drawn as phenylglycine.
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 Ac-D-Phe anion (0.00909090909090909 M) and (1R,5S)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril (0 — 0.01818181818181818 M).