Interaction

curated

Interaction Scheme

Molecule

Barbital
Barbital

c = 0.0 — 700.0 µM

Host

4 6 dibromo n n' bis 6 %28pentanoylamino%29pyrid 2 yl isophthalamide
4,6-Dibromo-N,N'-bis[6-(pentanoylamino)pyrid-2-...

c = 400.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.98⋅104 ± 1710.0 M-1
Kd =
logKa = 4.6 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.26 ± 0.11 -6.28 ± 0.03
ΔH = -156.5 -37.4
-TΔS = 129.7 31.0
J mol-1 K-1 cal mol-1 K-1
ΔS = -435.0 -104.0
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 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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Barbital (0.0005025125628140704 M) and 4,6-Dibromo-N,N'-bis[6-(pentanoylamino)pyrid-2-yl]isophthalamide (0 — 0.0010050251256281408 M).