Interaction

uncurated

Interaction Scheme

Molecule

12
N-benzylethanaminium

Host

Cb8
CB8

Cofactor

12
N-benzylethanaminium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.05⋅106 ± 8.20⋅104 M-1
Kd =
logKa = 6.02 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.37 ± 0.19 -8.21 ± 0.05
ΔH = -41.2 ± 0.7 -9.85 ± 0.17
-TΔS = 6.8 ± 0.9 1.63 ± 0.22
J mol-1 K-1 cal mol-1 K-1
ΔS = -22.8 ± 3.0 -5.5 ± 0.7
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
Export: BibTex | RIS | EndNote
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-benzylethanaminium (1.9047619047619046e-05 M) and CB8 (0 — 3.809523809523809e-05 M).