Interaction Scheme

Molecule

Untitled
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

𝜈 Molecule 1 : 1 Host
Ka = 4.10⋅109 ± 1.00⋅105 M-1
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
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Cofactor: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 100.0 %
Additives hydrochloric acid
Sodium hydroxide
pH 9.5
Solubility 2.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

R. Khurana, J. Mohanty, A. K. Vasu, S. Kanvah, SupraBank 2022, pH-responsive molecular assemblies of pyridylbutadiene derivative with cucurbit[7]uril (dataset). https://doi.org/10.34804/supra.20210928298

Link: https://doi.org/10.34804/supra.20210928298
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. K. Vasu, R. Khurana, J. Mohanty, S. Kanvah, RSC Adv. 2018, 8, 16738–16745.

Link: https://doi.org/10.1039/c8ra03355b
Export: BibTex | RIS | EndNote |

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).