Interaction

curated

Interaction Scheme

Molecule

Untitled
[2,2'-bipyridin]-5-amine

c ≈ 0.0 — 200.0 µM

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.41⋅104 ± 1707.08 M-1
Kd =
logKa = 4.87 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.8 ± 0.06 -6.64 ± 0.01
ΔH = -50.96 ± 0.05 -12.18 ± 0.01
-TΔS = 23.3 ± 0.1 5.57 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -78.1 ± 0.3 -18.7 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 1600.0 𝜇M    syringe
cpartner = 130.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium acetate pH-7.0
Solvents water
Additives Ammonium acetate 10.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

E. Keinan, O. Reany, M. Sinha, G. Parvari, A. Karmakar, SupraBank 2024, Switchable Cucurbituril-Bipyridine Beacons (dataset). https://doi.org/10.34804/supra.20210928264

Link: https://doi.org/10.34804/supra.20210928264
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. K. Sinha, O. Reany, G. Parvari, A. Karmakar, E. Keinan, Chem. Eur. J. 2010, 16, 9056–9067.

Link: https://doi.org/10.1002/chem.200903067
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of [2,2'-bipyridin]-5-amine (0.0002697925915493946 M) and CB6 (0 — 0.0005395851830987891 M).