Interaction Scheme

Molecule

%28e%29 4 %284 %281 4 dioxa 7 13 dithia 10 azacyclopentadecan 10 yl%29styryl%29 1 methylpyridin 1 ium
(E)-4-(4-(1,4-dioxa-7,13-dithia-10-azacyclopent...

c = 20.0 µM

Host

Cb7
CB7

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.29⋅105 ± 1.06⋅104 M-1
Kd =
logKa = 5.36 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.6 ± 0.11 -7.31 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Absorbance
𝛌abs = 456.0 nm
AboundAfree = 0.79
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, E. Chernikova, D. Berdnikova, Y. Fedorov, O. Fedorova, A. Peregudov, SupraBank 2024, Self-assembly of a ternary architecture driven by cooperative Hg2+ ion binding between cucurbit[7]uril and crown ether macrocyclic hosts (dataset). https://doi.org/10.34804/supra.20210928296

Link: https://doi.org/10.34804/supra.20210928296
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

E. Chernikova, D. Berdnikova, Y. Fedorov, O. Fedorova, A. Peregudov, L. Isaacs, Chem. Commun. 2012, 48, 7256.

Link: https://doi.org/10.1039/C2CC33243D
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (E)-4-(4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecan-10-yl)styryl)-1-methylpyridin-1-ium (8.730316464805017e-05 M) and CB7 (0 — 0.00017460632929610034 M).