Interaction

curated

Interaction Scheme

Molecule

Untitled
Benzamide

c = 1000.0 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Methyl viologen
Methyl viologen

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅104 ± 2000.0 M-1
Kd =
logKa = 4.15 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.67 ± 0.36 -5.66 ± 0.09
ΔH = -40.0 ± 1.5 -9.56 ± 0.36
-TΔS = 16.4 ± 1.8 3.92 ± 0.43
J mol-1 K-1 cal mol-1 K-1
ΔS = -55.0 ± 6.0 -13.1 ± 1.4
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:

W. M. Nau, O. A. Scherman, F. Biedermann, A. De Simone, M. Vendruscolo, SupraBank 2025, Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions (dataset). https://doi.org/10.34804/supra.20210928368

Link: https://doi.org/10.34804/supra.20210928368
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, M. Vendruscolo, O. A. Scherman, A. De Simone, W. M. Nau, J. Am. Chem. Soc. 2013, 135, 14879–14888.

Link: https://doi.org/10.1021/ja407951x
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Benzamide (0.0014285714285714286 M) and CB8 (0 — 0.002857142857142857 M).