Interaction

curated

Interaction Scheme

Molecule

Untitled
2-Methyl-3-phenyloxirane

c = 0.0 — 600.0 µM

Host

Anti amide naphthotube
anti-Amide Naphthotube

c = 5.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.78⋅105 ± 1.78⋅104 M-1
Kd =
logKa = 5.25 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.97 ± 0.25 -7.16 ± 0.06
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 330.0 nm
𝛌em = 403.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

H. Ke, W. Jiang, S. Wang, L. Wang, Z. Chen, W. Liu, SupraBank 2024, Molecular Recognition and Chirality Sensing of Epoxides in Water Using Endo-Functionalized Molecular Tubes (dataset). https://doi.org/10.34804/supra.20210928106

Link: https://doi.org/10.34804/supra.20210928106
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L.-L. Wang, Z. Chen, W.-E. Liu, H. Ke, S.-H. Wang, W. Jiang, J. Am. Chem. Soc. 2017, 139, 8436–8439.

Link: https://doi.org/10.1021/jacs.7b05021
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2-Methyl-3-phenyloxirane (0.00011235955056179776 M) and anti-Amide Naphthotube (0 — 0.00022471910112359551 M).