Interaction Scheme

Molecule

Compound

4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-...

c = 100.0 µM

Host

Cb7

CB7

c = 0.0 — 150.0 µM

Cofactor

Cb7

CB7

Binding Properties

Ka = M-2
Kd =
logKa = 9.61 ± 0.0
T= 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -54.87 ± 0.0 -13.11 ± 0.0
ΔH = -11.84 -2.83
-TΔS = -43.011 -10.28
J mol-1 K-1 cal mol-1 K-1
ΔS = 144.3 34.5

Determination Specification

Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Reference: A. K. Vasu, R. Khurana, J. Mohanty, S. Kanvah, RSC Adv. 2018, 8, 16738–16745.
Link: https://doi.org/10.1039/c8ra03355b
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Solvation Properties

Solvent System Complex Mixture
Solvents water 100.0 %
Additives hydrochloric acid
SODIUM HYDROXIDE
pH 9.5
Solubility 2.0 mM

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-1-methylpyridin-1-ium (4.878048780487805e-09 M) and CB7 (0 — 9.75609756097561e-09 M).