Interaction

curated

Interaction Scheme

Molecule

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

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 5.13⋅105 ± 2.36⋅104 M-2
Kd =
logKa = 5.71 ± 0.02
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.14 ± 0.12 -7.92 ± 0.03
ΔH = -63.64 ± 0.04 -15.21 ± 0.01
-TΔS = 30.0 ± 0.1 7.17 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -99.0 ± 0.3 -23.7 ± 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: VP-ITC,MicroCal
VCell = 1400.0 𝜇L
cmolecule = 500.0 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-en-1-aminium) chloride (3.899395593682979e-05 M) and CB6 (0 — 7.798791187365959e-05 M).