Interaction

curated

Interaction Scheme

Molecule

Methyl viologen
Methyl viologen

Host

Cb7 oh
CB7-OH

c = 100.0 µM

Indicator

Untitled
1,3-Phenylenediamine

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.60⋅107 ± 5.00⋅106 M-1
Kd =
logKa = 7.2 ± 0.14
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.12 ± 0.8 -9.83 ± 0.19
ΔH = -30.8 ± 0.8 -7.36 ± 0.19
-TΔS = -10.3 ± 0.5 -2.46 ± 0.12
J mol-1 K-1 cal mol-1 K-1
ΔS = 34.5 ± 1.7 8.3 ± 0.4
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 water
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2024, Synthesis and Binding Properties of Monohydroxycucurbit[7]uril: A Key Derivative for the Functionalization of Cucurbituril Hosts (dataset). https://doi.org/10.34804/supra.20210928375

Link: https://doi.org/10.34804/supra.20210928375
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

N. Dong, J. He, T. Li, A. Peralta, M. R. Avei, M. Ma, A. E. Kaifer, J. Org. Chem. 2018, 83, 5467–5473.

Link: https://doi.org/10.1021/acs.joc.8b00382
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Methyl viologen (1.25e-06 M) and CB7-OH (0 — 2.5e-06 M).