Interaction

uncurated

Interaction Scheme

Molecule

15
n-benzyl-n,n-dimethylethanaminium

Host

Cb8
CB8

Cofactor

15
n-benzyl-n,n-dimethylethanaminium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.74⋅105 ± 2000.0 M-1
Kd =
logKa = 5.24 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.91 ± 0.03 -7.15 ± 0.01
ΔH = -44.1 ± 0.1 -10.54 ± 0.02
-TΔS = 14.1 ± 0.1 3.37 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -47.3 ± 0.3 -11.3 ± 0.1
Comment
Bromide ions are the counter ions.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Microcal VP-ITC
Molecule: syringe
Partner: cell
Cofactor: cell
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.75
Solvents water
Additives acetic acid
Sodium acetate
Source of Concentration
Total concentration 50.0 mM
pH 4.75
Please find here information about the dataset this interaction is part of.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, SupraBank 2024, Supramolecular Chemistry of Cucurbiturils: Tuning Cooperativity with Multiple Noncovalent Interactions from Positive to Negative (dataset). https://doi.org/10.34804/supra.20240423552

Link: https://doi.org/10.34804/supra.20240423552
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J.-F. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, Langmuir 2016, 32, 12352–12360.

Link: https://doi.org/10.1021/acs.langmuir.6b01709
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of n-benzyl-n,n-dimethylethanaminium (0.00011494252873563218 M) and CB8 (0 — 0.00022988505747126436 M).