Interaction

curated

Interaction Scheme

Molecule

Phenol
Phenol

Host

Cb8
CB8

c = 20.0 — 100.0 µM

Cofactor

Untitled
MBBI

c = 20.0 — 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.50⋅104 ± 5000.0 M-1
Kd =
logKa = 4.18 ± 0.15
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.84 ± 0.86 -5.7 ± 0.21
ΔH = -46.86 ± 0.84 -11.2 ± 0.2
-TΔS = 23.01 ± 0.84 5.5 ± 0.2
J mol-1 K-1 cal mol-1 K-1
ΔS = -77.2 ± 2.8 -18.4 ± 0.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, C. W. Bielawski, A. R. Urbach, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, SupraBank 2024, Benzobis(imidazolium)-Cucurbit[8]uril Complexes for Binding and Sensing Aromatic Compounds in Aqueous Solution (dataset). https://doi.org/10.34804/supra.20210928380

Link: https://doi.org/10.34804/supra.20210928380
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, A. R. Urbach, C. W. Bielawski, O. A. Scherman, Chem. Eur. J. 2010, 16, 13716–13722.

Link: https://doi.org/10.1002/chem.201002274
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenol (0.0013333333333333333 M) and CB8 (0 — 0.0026666666666666666 M).