Interaction

curated

Interaction Scheme

Molecule

Untitled
1,4-Diaminobutane dihydrochloride

Host

Cb7
CB7

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.90⋅105 ± 4.00⋅104 M-1
Kd =
logKa = 5.9 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.66 ± 0.13 -8.04 ± 0.03
ΔH = -12.6 ± 0.5 -3.01 ± 0.12
-TΔS = -21.1 ± 0.6 -5.04 ± 0.14
J mol-1 K-1 cal mol-1 K-1
ΔS = 70.8 ± 2.0 16.9 ± 0.5
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
cpartner = 100.0 𝜇M    cell
Vinjection = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2024, Synthesis and Binding Properties of Monohydroxycucurbit[7]uril: A Key Derivative for the Functionalization of Cucurbituril Hosts (dataset). https://doi.org/10.34804/supra.20210928375

Link: https://doi.org/10.34804/supra.20210928375
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

N. Dong, J. He, T. Li, A. Peralta, M. R. Avei, M. Ma, A. E. Kaifer, J. Org. Chem. 2018, 83, 5467–5473.

Link: https://doi.org/10.1021/acs.joc.8b00382
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,4-Diaminobutane dihydrochloride (2.5316455696202533e-05 M) and CB7 (0 — 5.0632911392405066e-05 M).