Interaction Scheme

Molecule

%28e%29 4 %282 %287 %28diethylamino%29 2 oxo 2h chromen 3 yl%29vinyl%29 1 %283 %28trimethylammonio%29propyl%29pyridin 1 ium bromide

(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-y...

c = 200.0 µM

Host

Cb7

CB7

c = 0.0 — 850.0 µM

Cofactor

2x cb7

2x CB7

Stoichiometry

1

:

1

:

1

Binding Properties

Ka = M-1
Kd =
logKa = 14.89 ± 0.0
T= 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -84.99 ± 0.0 -20.31 ± 0.0
ΔH = 51.254 ± 0.257 12.25 ± 0.06
-TΔS = 33.7 8.05
J mol-1 K-1 cal mol-1 K-1
ΔS = -113.0 -27.0

Determination Specification

Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Cofactor: syringe
Reference: P. Jana, T. Mukherjee, R. Khurana, N. Barooah, V. Soppina, J. Mohanty, S. Kanvah, Journal of Photochemistry and Photobiology A: Chemistry 2019, 384, 112062.
Link: https://doi.org/10.1016/j.jphotochem.2019.112062
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Solvation Properties

Solvent System Buffer System 10 mM tris pH-7.4
Solvents water
Additives Trometamol 10.0 mM
hydrochloric acid
Total concentration 10.0 mM
pH 7.4
Solubility 0.5 mM
Comment
Please check thermodynamic parameters.

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide (2.5764991033862637e-14 M) and CB7 (0 — 5.152998206772527e-14 M).