Interaction

curated

Interaction Scheme

Molecule

Triflate
Triflate

c = 0.0 — 360.0 µM

Host

Tio
4-trifluoromethylthiobenzyl-BU

c = 150.0 µM

Indicator

Mesylate
Mesylate

c = 550.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.10⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.04 ± 0.04
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.87 ± 0.23 -9.77 ± 0.05
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

H. Valkenier, O. Akrawi, P. Jurček, K. Sleziaková, T. Lízal, K. Bartik, V. Šindelář, SupraBank 2024, Fluorinated Bambusurils as Highly Effective and Selective Transmembrane Cl−/HCO3− Antiporters (dataset). https://doi.org/10.34804/supra.2021092826

Link: https://doi.org/10.34804/supra.2021092826
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Valkenier, O. Akrawi, P. Jurček, K. Sleziaková, T. Lízal, K. Bartik, V. Šindelář, Chem 2019, 5, 429–444.

Link: https://doi.org/10.1016/j.chempr.2018.11.008
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Triflate (1.818181818181818e-06 M) and 4-trifluoromethylthiobenzyl-BU (0 — 3.636363636363636e-06 M).