Interaction Scheme

Molecule

Untitled
N-Butyladamantan-1-aminium

c = 2500.0 µM

Host

Cb7
CB7

c = 2500.0 µM

Indicator

N n n trimethyladamantan 1 aminium iodide
N,N,N-trimethyladamantan-1-aminium iodide

c = 32500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅1012 M-1
Kd =
logKa = 12.0
T 25.0 °C 298 K
kin= 24000000.0 ± M-1s-1
kout= 2.4e-05 ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -68.5 -16.37
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide
Additives Sodium sulfate 5.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, P. Y. Zavalij, P. Mukhopadhyay, SupraBank 2022, High Fidelity Kinetic Self-Sorting in Multi-Component Systems Based on Guests with Multiple Binding Epitopes (dataset). https://doi.org/10.34804/supra.20210928343

Link: https://doi.org/10.34804/supra.20210928343
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Mukhopadhyay, P. Y. Zavalij, L. Isaacs, J. Am. Chem. Soc. 2006, 128, 14093–14102.

Link: https://doi.org/10.1021/ja063390j
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of N-Butyladamantan-1-aminium (2.0e-11 M) and CB7 (0 — 4.0e-11 M).