Interaction

curated

Interaction Scheme

Molecule

%28%283 %286 %28%283 4 5 tris%28dodecyloxy%29benzoyl%29oxy%29hexyl%29ureido%29methyl%29phosphonic acid
((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexy...

Host

Adamantylurea functionalized dendrimer 1
Adamantylurea-functionalized dendrimer 1

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.85⋅104 ± 1.25⋅104 M-1
Kd =
logKa = 4.84 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.6 ± 0.46 -6.6 ± 0.11
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

M. Pittelkow, C. B. Nielsen, M. A. C. Broeren, J. L. J. van Dongen, M. H. P. van Genderen, E. W. Meijer, J. B. Christensen, SupraBank 2024, Molecular Recognition: Comparative Study of a Tunable Host-Guest System by Using a Fluorescent Model System and Collision-Induced Dissociation Mass Spectrometry on Dendrimers (dataset). https://doi.org/10.34804/supra.20210928167

Link: https://doi.org/10.34804/supra.20210928167
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Pittelkow, C. B. Nielsen, M. A. C. Broeren, J. L. J. van Dongen, M. H. P. van Genderen, E. W. Meijer, J. B. Christensen, Chem. Eur. J. 2005, 11, 5126–5135.

Link: https://doi.org/10.1002/chem.200401230
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of ((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)ureido)methyl)phosphonic acid (0.00029197080291970805 M) and Adamantylurea-functionalized dendrimer 1 (0 — 0.0005839416058394161 M).