Interaction

uncurated

Interaction Scheme

Molecule

Compound
Purine

c = 0.0 — 5398.0 µM

Host

P hicage
p-HiCage

c = 408.3 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2150.0 ± 100.0 M-1
Kd =
logKa = 3.33 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.02 ± 0.12 -4.55 ± 0.03
Comment
Δδ was estimated graphically
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
δfree = 7.582 ppm
δbound = 7.71 ppm
Δδbound = 0.13 ppm
δbound⁄δfree = 1.02
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:

S. Zhuang, G. Wu, J. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z. Li, D. Zhang, SupraBank 2025, Water-soluble hexakis-imidazolium cages (dataset). https://doi.org/10.34804/supra.20250408599

Link: https://doi.org/10.34804/supra.20250408599
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S.-Y. Zhuang, G. Wu, J.-D. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z.-T. Li, D.-W. Zhang, Org. Chem. Front. 2024, 11, 414–421.

Link: https://doi.org/10.1039/d3qo01780j
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Purine (0.009302325581395349 M) and p-HiCage (0 — 0.018604651162790697 M).