Interaction

curated

Interaction Scheme

Molecule

Untitled
benzocaine

c = 139.0 µM

Host

Acylic 2 2' %281 4 phenylenebis%28oxy%29%29diacetic acid cucurbituril %28tetrameric glycouril unit%29
CB5a

c = 0.0 — 1020.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1100.0 ± 100.0 M-1
Kd =
logKa = 3.04 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.36 ± 0.23 -4.15 ± 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
Detailed information about the solvation.
Solvent System Buffer System 25 mM sodium phosphate buffer, pH 7.4
Source of Concentration
Total concentration 25.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, P. Y. Zavalij, D. Ma, R. Glassenberg, S. Ghosh, SupraBank 2024, Acyclic cucurbituril congener binds to local anaesthetics (dataset). https://doi.org/10.34804/supra.20240423551

Link: https://doi.org/10.34804/supra.20240423551
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Ma, R. Glassenberg, S. Ghosh, P. Y. Zavalij, L. Isaacs, Supramolecular Chemistry 2012, 24, 325–332.

Link: https://doi.org/10.1080/10610278.2012.658394
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of benzocaine (0.01818181818181818 M) and CB5a (0 — 0.03636363636363636 M).