Interaction

curated

Interaction Scheme

Molecule

Untitled
6-bromo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole

c = 0.0 — 999.0 µM

Host

Cb7
CB7

c = 78.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.10⋅106 M-1
Kd =
logKa = 6.79
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -38.73 -9.26
ΔH = -37.2 ± 0.4 -8.89 ± 0.1
-TΔS = -1.7 ± 1.26 -0.41 ± 0.3
J mol-1 K-1 cal mol-1 K-1
ΔS = 5.7 ± 4.2 1.4 ± 1.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.75
Solvents water
Additives acetic acid
Sodium acetate
Source of Concentration
Total concentration 50.0 mM
pH 4.75
Please find here information about the dataset this interaction is part of.
Citation:

G. Wu, O. Scherman, X. Lu, A. Palma, M. Artelsmair, S. J. Barrow, N. Uddin, E. Rosta, E. Masson, SupraBank 2025, Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions (dataset). https://doi.org/10.34804/supra.20210928186

Link: https://doi.org/10.34804/supra.20210928186
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Palma, M. Artelsmair, G. Wu, X. Lu, S. J. Barrow, N. Uddin, E. Rosta, E. Masson, O. A. Scherman, Angew. Chem. Int. Ed. 2017, 56, 15688–15692.

Link: https://doi.org/10.1002/anie.201706487
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 6-bromo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole (3.2786885245901638e-06 M) and CB7 (0 — 6.5573770491803276e-06 M).