Interaction

curated

Interaction Scheme

Molecule

4 methylbenzylamine
4-Methylbenzylamine

c = 4.0 µM

Host

Cb6
CB6

c = 2.0 µM

Indicator

Dsmi
DSMI

c = 4.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.00⋅107 M-1
Kd =
logKa = 7.7
T 25.0 °C ≈ 298 K
kin= 31000.0 ± 3100.0 M-1s-1
kout= 0.000599613152804642 ± 6.0e-05 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -43.95 -10.5
Comment
kinetic simultaneous analyte indicator binding assay
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Fluorescence
𝛌ex = 547.0 nm
𝛌em = 574.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

Z. Miskolczy, L. Biczok, F. Biedermann, M. Megyesi, S. Sinn, SupraBank 2024, Simultaneous analyte indicator binding assay (SBA) for the monitoring of reversible host–guest complexation kinetics (dataset). https://doi.org/10.34804/supra.20220717460

Link: https://doi.org/10.34804/supra.20220717460
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Miskolczy, M. Megyesi, S. Sinn, F. Biedermann, L. Biczók, Chem. Commun. 2021, 57, 12663–12666.

Link: https://doi.org/10.1039/D1CC04888K
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Methylbenzylamine (4.0e-07 M) and CB6 (0 — 8.0e-07 M).