Interaction Scheme

Molecule

P xylylenediamine dihydrochloride
p-xylylenediamine dihydrochloride

Host

Cb7
CB7

c = 100.0 µM

Indicator

1 adamantylammonium
1-Adamantylammonium

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.30⋅109 ± 4.00⋅108 M-1
Kd =
logKa = 9.52 ± 0.05
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -54.33 ± 0.3 -12.99 ± 0.07
ΔH = -42.2 ± 0.4 -10.09 ± 0.1
-TΔS = -12.1 ± 0.8 -2.89 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 40.6 ± 2.7 9.7 ± 0.6
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2022, Synthesis and Binding Properties of Monohydroxycucurbit[7]uril: A Key Derivative for the Functionalization of Cucurbituril Hosts (dataset). https://doi.org/10.34804/supra.20210928375

Link: https://doi.org/10.34804/supra.20210928375
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

N. Dong, J. He, T. Li, A. Peralta, M. R. Avei, M. Ma, A. E. Kaifer, J. Org. Chem. 2018, 83, 5467–5473.

Link: https://doi.org/10.1021/acs.joc.8b00382
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of p-xylylenediamine dihydrochloride (6.060606060606061e-09 M) and CB7 (0 — 1.2121212121212122e-08 M).