Interaction Scheme

Molecule

1 4 diazepane
Homopiperazine

c = 1000.0 µM

Host

Scx4
sCx4

c = 0.0 — 2989.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8538.0 ± 13.0 M-1
Kd =
logKa = 3.93 ± 0.0
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -22.44 ± 0.0 -5.36 ± 0.0
ΔH = -26.4 ± 0.03 -6.31 ± 0.01
-TΔS = 3.96 ± 0.03 0.95 ± 0.01
J mol-1 K-1 cal mol-1 K-1
ΔS = -13.3 ± 0.1 -3.2 ± 0.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Buffer System 100 mM phosphate pH-7.2
Solvents water
Additives Disodium hydrog...
Sodium dihydro...
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

Y. Liu, E. Yang, Y. Chen, SupraBank 2024, Intermolecular complexation thermodynamics between water-soluble calix[4]arenes and diazacycloalkanes (dataset). https://doi.org/10.34804/supra.20210928171

Link: https://doi.org/10.34804/supra.20210928171
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Liu, E.-C. Yang, Y. Chen, Thermochimica Acta 2005, 429, 163–166.

Link: https://doi.org/10.1016/j.tca.2005.03.002
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Homopiperazine (0.0023424689622862497 M) and sCx4 (0 — 0.004684937924572499 M).