Interaction

curated

Interaction Scheme

Molecule

Barbital
Barbital

c = 0.0 — 700.0 µM

Host

5 iodo n n' bis 6 %282 ethylhexanoylamino%29pyrid 2 yl isophthalamide
5-Iodo-N,N'-Bis[6-(2-ethylhexanoylamino)pyrid-2...

c = 400.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.98⋅104 ± 1000.0 M-1
Kd =
logKa = 4.78 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.27 ± 0.04 -6.52 ± 0.01
ΔH = -170.2 -40.68
-TΔS = 143.4 34.27
J mol-1 K-1 cal mol-1 K-1
ΔS = -481.0 -115.0
Comment
ITC measurement, further data avaiable based on NMR diffusion and CIS
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 Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

C. Dethlefs, J. Eckelmann, H. Kobarg, T. Weyrich, S. Brammer, C. Näther, U. Lüning, SupraBank 2024, Determination of Binding Constants of Hydrogen-Bonded Complexes by ITC, NMR CIS, and NMR Diffusion Experiments (dataset). https://doi.org/10.34804/supra.20210928396

Link: https://doi.org/10.34804/supra.20210928396
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. Dethlefs, J. Eckelmann, H. Kobarg, T. Weyrich, S. Brammer, C. Näther, U. Lüning, Eur. J. Org. Chem. 2011, 2011, 2066–2074.

Link: https://doi.org/10.1002/ejoc.201001684
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Barbital (0.00033444816053511704 M) and 5-Iodo-N,N'-Bis[6-(2-ethylhexanoylamino)pyrid-2-yl]isophthalamide (0 — 0.0006688963210702341 M).