Interaction

curated

Interaction Scheme

Molecule

Untitled
Pinacolone

c = 1000.0 µM

Host

Cb7
CB7

c = 0.0 — 10000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6740.0 ± 620.0 M-1
Kd =
logKa = 3.83 ± 0.04
T 25.0 °C ≈ 298 K
kin= 0.0 ± M-1s-1
kout= ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -21.85 ± 0.23 -5.22 ± 0.05
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = -0.83 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

I. W. Wyman, D. H. Macartney, SupraBank 2024, Cucurbit[7]uril host–guest complexes with small polar organic guests in aqueous solution (dataset). https://doi.org/10.34804/supra.2021092881

Link: https://doi.org/10.34804/supra.2021092881
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

I. W. Wyman, D. H. Macartney, Org. Biomol. Chem. 2008, 6, 1796.

Link: https://doi.org/10.1039/B801650J
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Pinacolone (0.002967359050445104 M) and CB7 (0 — 0.005934718100890208 M).