Interaction

curated

Interaction Scheme

Molecule

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

c = 0.0 — 69.29 µM

Host

Cb8
CB8

c = 30.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.55⋅106 ± 5.74⋅105 M-1
Kd =
logKa = 6.55 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -37.39 ± 0.4 -8.94 ± 0.1
ΔH = -28.0 -6.69
-TΔS = -9.12 -2.18
J mol-1 K-1 cal mol-1 K-1
ΔS = 30.6 7.3
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
cmolecule = 450.0 𝜇M    syringe
cpartner = 30.0 𝜇M    cell
Ninjection = 19
Vinjection = 2.0 𝜇L
Vinit = 0.4 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
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
Export: BibTex | RIS | EndNote
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 (5.636978579481398e-06 M) and CB8 (0 — 1.1273957158962797e-05 M).