Interaction

curated

Interaction Scheme

Molecule

Untitled
4-(2-pyridyl)aniline

c ≈ 0.0 — 200.0 µM

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.31⋅104 ± 2906.69 M-1
Kd =
logKa = 4.8 ± 0.02
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.86 ± 0.12 -6.66 ± 0.03
ΔH = -33.47 ± 0.418 -8.0 ± 0.1
-TΔS = 5.6 ± 0.3 1.34 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -18.5 ± 1.0 -4.4 ± 0.2
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 = 1000.0 𝜇M    syringe
cpartner = 130.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium chloride pH-4.0
Solvents water
Additives AMMONIUM CHLORIDE 10.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 4.0
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 4-(2-pyridyl)aniline (0.000316978660838063 M) and CB6 (0 — 0.000633957321676126 M).