Interaction

curated

Interaction Scheme

Molecule

Acetate
Acetate

Host

S3
Pyrrole benzonitrile

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.10⋅105 ± 6.15⋅104 M-1
Kd =
logKa = 5.61 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.04 ± 0.37 -7.66 ± 0.09
Comment
Counter ion is tetra-n-butylammonium cation.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
Detailed information about the solvation.
Solvent System Single Solvent
Solvent acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

T. Minami, P. Anzenbacher, Y. Liu, R. Nishiyabu, Z. Wang, SupraBank 2024, Sensing of Carboxylate Drugs in Urine by a Supramolecular Sensor Array (dataset). https://doi.org/10.34804/supra.20221104464

Link: https://doi.org/10.34804/supra.20221104464
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Liu, T. Minami, R. Nishiyabu, Z. Wang, P. Anzenbacher Jr., J. Am. Chem. Soc. 2013, 135, 7705–7712.

Link: https://doi.org/10.1021/ja4015748
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Acetate (4.878048780487805e-05 M) and Pyrrole benzonitrile (0 — 9.75609756097561e-05 M).