Interaction

curated

Interaction Scheme

Molecule

Untitled
MBBI

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6600.0 ± 100.0 M-1
Kd =
logKa = 3.82 ± 0.01
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.95 ± 0.04 -5.25 ± 0.01
ΔH = -8.0 ± 0.4 -1.91 ± 0.1
-TΔS = -13.8 ± 0.8 -3.3 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 46.0 ± 2.7 11.0 ± 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: syringe
Partner: cell
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 (0.0030303030303030303 M) and CB7 (0 — 0.006060606060606061 M).