Interaction

curated

Interaction Scheme

Molecule

Tetramethyl 4 %28methylamino%29cyclohexanone
Tetramethyl-4-(methylamino)cyclohexanone

c = 1000.0 µM

Host

Cb8
CB8

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka > 5.00⋅105 M-1
Kd >
logKa > 5.7
T 26.85 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG < -32.73 -7.82
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 0.7 ppm
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. Combes, K. T. Tran, H. Karoui, D. Bardelang, M. M. AYHAN, O. Ouari, A. Rockenbauer, A. Tonetto, V. Monnier, L. Charles, R. Rosas, S. Viel, D. Siri, P. Tordo, S. Clair, R. Wang, SupraBank 2024, Triangular Regulation of Cucurbit[8]uril 1:1 Complexes (dataset). https://doi.org/10.34804/supra.20210928164

Link: https://doi.org/10.34804/supra.20210928164
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Combes, K. T. Tran, M. M. Ayhan, H. Karoui, A. Rockenbauer, A. Tonetto, V. Monnier, L. Charles, R. Rosas, S. Viel, et al., J. Am. Chem. Soc. 2019, 141, 5897–5907.

Link: https://doi.org/10.1021/jacs.9b00150
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Tetramethyl-4-(methylamino)cyclohexanone (4.0e-05 M) and CB8 (0 — 8.0e-05 M).