Interaction

curated

Interaction Scheme

Molecule

Ranitidine
Ranitidine

c = 50.0 µM

Host

Cb7
CB7

c = 0.0 — 120.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1200.0 ± 100.0 M-1
Kd =
logKa = 3.08 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.58 ± 0.21 -4.2 ± 0.05
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Absorbance
𝛌abs = 312.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 13.0
Please find here information about the dataset this interaction is part of.
Citation:

D. H. Macartney, R. Wang, SupraBank 2024, Cucurbit[7]uril host–guest complexes of the histamine H2-receptor antagonist ranitidine (dataset). https://doi.org/10.34804/supra.20210928251

Link: https://doi.org/10.34804/supra.20210928251
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

R. Wang, D. H. Macartney, Org. Biomol. Chem. 2008, 6, 1955.

Link: https://doi.org/10.1039/b801591k
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ranitidine (0.016666666666666666 M) and CB7 (0 — 0.03333333333333333 M).