Interaction

curated

Interaction Scheme

Molecule

Rgd
RGD

c = 175.0 µM

Host

Molecular tweezer opch3o2
Molecular Tweezer-sodium dimethylphosphonate

c = 0.0 — 6820.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1000.0 ± 90.0 M-1
Kd =
logKa = 3.0 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.12 ± 0.22 -4.09 ± 0.05
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
Δδbound = 4.6 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

F. Klärner, T. Schrader, M. Fokkens, SupraBank 2024, A Molecular Tweezer for Lysine and Arginine (dataset). https://doi.org/10.34804/supra.20210928337

Link: https://doi.org/10.34804/supra.20210928337
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Fokkens, T. Schrader, F.-G. Klärner, J. Am. Chem. Soc. 2005, 127, 14415–14421.

Link: https://doi.org/10.1021/ja052806a
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of RGD (0.02 M) and Molecular Tweezer-sodium dimethylphosphonate (0 — 0.04 M).