Interaction Scheme

Molecule

Untitled
4-Chlorobenzoic acid

c = 0.0 — 223.4 µM

Host

Octa acid
Octa acid

c = 150.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8.49⋅104 ± 3950.0 M-1
Kd =
logKa = 4.93 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -28.13 ± 0.12 -6.72 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 1500.0 𝜇M    syringe
cpartner = 150.0 𝜇M    cell
Ninjection = 28
Vinjection = 9.0 𝜇L
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM borate ph-9.2
Solvents water 100.0 %
Additives Sodium tetrabor... 10.0 mM
hydrochloric acid
Source of Concentration
Total concentration 10.0 mM
pH 9.2
Please find here information about the dataset this interaction is part of.
Citation:

C. L. D. Gibb, B. C. Gibb, SupraBank 2024, Binding of cyclic carboxylates to octa-acid deep-cavity cavitand (dataset). https://doi.org/10.34804/supra.20210928372

Link: https://doi.org/10.34804/supra.20210928372
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. L. D. Gibb, B. C. Gibb, J Comput Aided Mol Des 2013, 28, 319–325.

Link: https://doi.org/10.1007/s10822-013-9690-2
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Chlorobenzoic acid (0.00023557126030624264 M) and Octa acid (0 — 0.0004711425206124853 M).