Interaction

curated

Interaction Scheme

Molecule

Benzoate
Benzoate

Host

Bn12bu1
Bn12BU

Cofactor

Untitled
water

Binding Properties

𝜈 Molecule 2 : 1 Host
Ka = 1.0 M-2
Kd =
logKa = 0.0
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = 0.0 0.0
Comment
Binding not determined. Wet chloroform-d1 as solvent. Mixture of 1:1 and 2:1 complexes.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents CDCl3
Additives water
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, V. Havel, V. Sindelar, M. Necas, SupraBank 2024, Water-mediated inclusion of benzoates and tosylates inside the bambusuril macrocycle (dataset). https://doi.org/10.34804/supra.2021092832

Link: https://doi.org/10.34804/supra.2021092832
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, V. Sindelar, M. Necas, A. E. Kaifer, Chem. Commun. 2014, 50, 1372–1374.

Link: https://doi.org/10.1039/c3cc47828a
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Benzoate (20.0 M) and Bn12BU (0 — 40.0 M).