Interaction

curated

Interaction Scheme

Molecule

Untitled
N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)-...

Host

Cb7
CB7

Cofactor

Hg2
Hg2+

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.60⋅104 ± 2000.0 M-1
Kd =
logKa = 4.2 ± 0.05
T 25.0 °C ≈ 298 K
kin= 192000000.0 ± 2000.0 M-1s-1
kout= 12000.0 ± 5000.0 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -24.0 ± 0.31 -5.74 ± 0.07
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Fluorescence
𝛌ex = 390.0 nm
𝛌em = 490.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 2.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Fuentealba, M. E. Aliaga, L. García-Río, M. Pessêgo, R. Montecinos, I. Uribe, M. Martín-Pastor, O. García-Beltrán, SupraBank 2024, Host–guest interaction of coumarin-derivative dyes and cucurbit[7]uril: leading to the formation of supramolecular ternary complexes with mercuric ions (dataset). https://doi.org/10.34804/supra.20210928288

Link: https://doi.org/10.34804/supra.20210928288
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. E. Aliaga, L. García-Río, M. Pessêgo, R. Montecinos, D. Fuentealba, I. Uribe, M. Martín-Pastor, O. García-Beltrán, New J. Chem. 2015, 39, 3084–3092.

Link: https://doi.org/10.1039/C5NJ00162E
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxamide (0.00125 M) and CB7 (0 — 0.0025 M).