Interaction

curated

Interaction Scheme

Molecule

Untitled
Ac-Lys-OMe

c = 80.0 — 2490.0 µM

Host

Molecular tweezer opo3
Molecular Tweezer-lithium diphosphate

c = 2410.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.84⋅104 M-1
Kd =
logKa = 4.77 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.2 ± 0.0 -6.5 ± 0.0
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 = 3.91 ppm
Detailed information about the solvation.
Solvent System Buffer System 75 mM phosphate pH-7.2
Solvents water
Source of Concentration real
Total concentration 75.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sánchez-García, C. Ochsenfeld, F. Klärner, T. Schrader, SupraBank 2025, Molecular Tweezers with Varying Anions: A Comparative Study (dataset). https://doi.org/10.34804/supra.2021092874

Link: https://doi.org/10.34804/supra.2021092874
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sánchez-García, C. Ochsenfeld, F.-G. Klärner, T. Schrader, J. Org. Chem. 2013, 78, 6721–6734.

Link: https://doi.org/10.1021/jo4009673
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ac-Lys-OMe (0.00034275921165381317 M) and Molecular Tweezer-lithium diphosphate (0 — 0.0006855184233076263 M).