Interaction

curated

Interaction Scheme

Molecule

Untitled
MBBI

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.70⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.76 ± 0.02
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.08 ± 0.09 -7.91 ± 0.02
ΔH = -14.2 ± 0.4 -3.39 ± 0.1
-TΔS = -18.8 ± 0.8 -4.49 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 62.6 ± 2.7 15.0 ± 0.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Microcal Inc.
Molecule: cell
Partner: syringe
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, C. W. Bielawski, A. R. Urbach, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, SupraBank 2024, Benzobis(imidazolium)-Cucurbit[8]uril Complexes for Binding and Sensing Aromatic Compounds in Aqueous Solution (dataset). https://doi.org/10.34804/supra.20210928380

Link: https://doi.org/10.34804/supra.20210928380
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, A. R. Urbach, C. W. Bielawski, O. A. Scherman, Chem. Eur. J. 2010, 16, 13716–13722.

Link: https://doi.org/10.1002/chem.201002274
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of MBBI (3.508771929824561e-05 M) and CB8 (0 — 7.017543859649122e-05 M).