Interaction

curated

Interaction Scheme

Molecule

Untitled
Bromobenzene

Host

Pe mb
Phenethyl Metabasket

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka < 5.0 M-1
Kd <
logKa < 0.7
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG > -3.99 -0.95
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent TOLUENE-D8
Please find here information about the dataset this interaction is part of.
Citation:

C. L. Gibb, H. Xi, P. A. Politzer, M. Concha, B. C. Gibb, SupraBank 2025, The synthesis and binding properties of nano-scale hydrophobic pockets (dataset). https://doi.org/10.34804/supra.20210928118

Link: https://doi.org/10.34804/supra.20210928118
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. L. D. Gibb, H. Xi, P. A. Politzer, M. Concha, B. C. Gibb, Tetrahedron 2002, 58, 673–681.

Link: https://doi.org/10.1016/S0040-4020(01)01104-8
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Bromobenzene (4.0 M) and Phenethyl Metabasket (0 — 8.0 M).