Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Oxazole

c = 0.0 — 40000.0 µM

Host

Syn amide naphthotube
syn-Amide Naphthotube

c = 10.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 133.0 ± 22.0 M-1
Kd =
logKa = 2.12 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.12 ± 0.41 -2.9 ± 0.1
Comment
The two configurations are reversed. For more information, please refer to DOI: 10.1039/D0OB00290A
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. Yao, H. Ke, X. Zhang, S. Pan, M. Li, L. Yang, H. G. Schreckenbach, W. Jiang, SupraBank 2021, Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding (dataset). https://doi.org/10.34804/supra.2021092850

Link: https://doi.org/10.34804/supra.2021092850
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Yao, H. Ke, X. Zhang, S.-J. Pan, M.-S. Li, L.-P. Yang, G. Schreckenbach, W. Jiang, J. Am. Chem. Soc. 2018, 140, 13466–13477.

Link: https://doi.org/10.1021/jacs.8b09157
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Oxazole (0.15037593984962405 M) and syn-Amide Naphthotube (0 — 0.3007518796992481 M).