Interaction

curated

Interaction Scheme

Molecule

1 2 3 benzotriazole
1,2,3-benzotriazole

Host

Cb8
CB8

Cofactor

Methyl viologen
Methyl viologen

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6400.0 ± 300.0 M-1
Kd =
logKa = 3.81 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.73 ± 0.12 -5.19 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, U. Rauwald, S. Deroo, C. V. Robinson, SupraBank 2024, Correlating Solution Binding and ESI-MS Stabilities by Incorporating Solvation Effects in a Confined Cucurbit[8]uril System (dataset). https://doi.org/10.34804/supra.20231116505

Link: https://doi.org/10.34804/supra.20231116505
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

U. Rauwald, F. Biedermann, S. Deroo, C. V. Robinson, O. A. Scherman, J. Phys. Chem. B 2010, 114, 8606–8615.

Link: https://doi.org/10.1021/jp102933h
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,2,3-benzotriazole (0.003125 M) and CB8 (0 — 0.00625 M).