Interaction Scheme

Molecule

%282s%29 pyrrolidine 2 carboxylate
(2S)-pyrrolidine-2-carboxylate

c = 340.0 — 500.0 µM

Host

Doc1

c = 700.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9500.0 ± 1100.0 M-1
Kd =
logKa = 3.98 ± 0.05
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.09 ± 0.29 -5.52 ± 0.07
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Dimethyl sulfoxide-d6
Please find here information about the dataset this interaction is part of.
Citation:

J. Sokolov, V. Šindelář, A. Štefek, SupraBank 2024, Functionalized Chiral Bambusurils: Synthesis and Host‐Guest Interactions with Chiral Carboxylates (dataset). https://doi.org/10.34804/supra.2021092843

Link: https://doi.org/10.34804/supra.2021092843
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Sokolov, A. Štefek, V. Šindelář, ChemPlusChem 2020, 85, 1307–1314.

Link: https://doi.org/10.1002/cplu.202000261
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (2S)-pyrrolidine-2-carboxylate (0.002105263157894737 M) and (1S,5R)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril (0 — 0.004210526315789474 M).