Interaction

curated

Interaction Scheme

Molecule

8
N,N'-(1,4-phenylenebis(methylene))bis(prop-2-yn...

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 1.82⋅105 ± 1.68⋅104 M-2
Kd =
logKa = 5.26 ± 0.04
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.53 ± 0.23 -7.3 ± 0.05
ΔH = -56.74 ± 0.59 -13.56 ± 0.14
-TΔS = 27.3 ± 0.1 6.52 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -90.1 ± 0.3 -21.5 ± 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 = 900.0 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(prop-2-yn-1-aminium) chloride (0.00010989010989010989 M) and CB6 (0 — 0.00021978021978021978 M).