Interaction

curated

Interaction Scheme

Molecule

Untitled
2-Amino-1-(4-nitrophenyl)-1,3-propanediol hydro...

Host

Tetramethyl%28%282 2 10 10 tetramethyl 65 145 dinitro 4 8 12 16 tetraoxa 1 3 9 11%281 4%29 6 14%281 3%29 hexabenzenacyclohexadecaphane 13 33 92 113 tetrayl%29tetrakis%28methylene%29%29tetrakis%28phosphonate%29
Tetramethyl((2,2,10,10-tetramethyl-65,145-dinit...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 137.0 ± 9.6 M-1
Kd =
logKa = 2.14 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.2 ± 0.17 -2.92 ± 0.04
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = 0.36 ppm
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide 50.0 %
deuterated meth... 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

T. Schrader, M. Herm, O. Molt, SupraBank 2024, Towards Synthetic Adrenaline Receptors—Shape-Selective Adrenaline Recognition in Water (dataset). https://doi.org/10.34804/supra.20210928204

Link: https://doi.org/10.34804/supra.20210928204
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Herm, O. Molt, T. Schrader, Angew. Chem. Int. Ed. 2001, 40, 3148–3151.

Link: https://doi.org/10.1002/1521-3773(20010903)40:17%3C3148::AID-ANIE3148%3E3.0.CO;2-S
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2-Amino-1-(4-nitrophenyl)-1,3-propanediol hydrochloride (0.145985401459854 M) and Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) (0 — 0.291970802919708 M).