Interaction

curated

Interaction Scheme

Molecule

1 4 diazabicyclo 2.2.2 octane
1,4-diazabicyclo[2.2.2]octane

c = 0.0 — 20000.0 µM

Host

Syn urea naphthotube
syn-Urea Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1470.0 ± 40.0 M-1
Kd =
logKa = 3.17 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.08 ± 0.07 -4.32 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 2H
Δδbound = 0.63 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

G. Huang, K. Rissanen, W. Jiang, Z. He, C. Cai, F. Pan, D. Yang, SupraBank 2025, Bis-urea macrocycles with a deep cavity (dataset). https://doi.org/10.34804/supra.20210928385

Link: https://doi.org/10.34804/supra.20210928385
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Huang, Z. He, C.-X. Cai, F. Pan, D. Yang, K. Rissanen, W. Jiang, Chem. Commun. 2015, 51, 15490–15493.

Link: https://doi.org/10.1039/c5cc06768e
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,4-diazabicyclo[2.2.2]octane (0.013605442176870748 M) and syn-Urea Naphthotube (0 — 0.027210884353741496 M).