Interaction

curated

Interaction Scheme

Molecule

Untitled
Heroin

Host

Di%289 10 dihydro 9 10 ethenoanthracene 11 12 dicarboxylic acid%29cyclophan
Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dic...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.94⋅104 M-1
Kd =
logKa = 4.29 ± NaN
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.47 ± NaN -5.85 ± NaN
ΔH = -72.2 -17.26
-TΔS = 47.7 11.4
J mol-1 K-1 cal mol-1 K-1
ΔS = -160.0 -38.2
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MCS-ITC MicroCal Malvern Panalytical
Molecule: syringe
Partner: cell
Ninjection = 30
Vinjection = 10.0 𝜇L
Vinit = 3.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM tris pH-7.4
Solvents water
Additives Trometamol 10.0 mM
hydrochloric acid
Source of Concentration
Total concentration 10.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

P. Corbett, J. Sanders, S. Otto, SupraBank 2024, Exploring the Relation between Amplification and Binding in Dynamic Combinatorial Libraries of Macrocyclic Synthetic Receptors in Water (dataset). https://doi.org/10.34804/supra.202109288

Link: https://doi.org/10.34804/supra.202109288
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. T. Corbett, J. K. M. Sanders, S. Otto, Chem. Eur. J. 2008, 14, 2153–2166.

Link: https://doi.org/10.1002/chem.200701413
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Heroin (0.0010309278350515464 M) and Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane (0 — 0.002061855670103093 M).