Interaction

curated

Interaction Scheme

Molecule

11
N,N'-(1,4-phenylenebis(methylene))bis(butan-1-a...

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 6.76⋅105 ± 7.80⋅104 M-2
Kd =
logKa = 5.83 ± 0.05
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.84 ± 0.29 -8.09 ± 0.07
ΔH = -67.0 ± 1.3 -16.01 ± 0.31
-TΔS = 33.4 ± 0.1 7.98 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -110.2 ± 0.3 -26.3 ± 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: VP-ITC,MicroCal
VCell = 1400.0 𝜇L
cmolecule = 1100.0 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. K. Sinha, M. Yefet, M. Botoshansky, SupraBank 2024, Bistable Cucurbituril Rotaxanes Without Stoppers (dataset). https://doi.org/10.34804/supra.20240314528

Link: https://doi.org/10.34804/supra.20240314528
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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, M. Yefet, M. Botoshansky, E. Keinan, Chemistry A European J 2012, 18, 5589–5605.

Link: https://doi.org/10.1002/chem.201103434
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N'-(1,4-phenylenebis(methylene))bis(butan-1-aminium) chloride (2.9581422866439876e-05 M) and CB6 (0 — 5.916284573287975e-05 M).