Interaction Scheme

Molecule

Untitled
cadaverine dihydrochloride

Host

Cb7
CB7

c = 100.0 µM

Indicator

Untitled
1,4-Phenylenediamine dihydrochloride

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅108 ± 3.00⋅107 M-1
Kd =
logKa = 8.15 ± 0.09
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -46.5 ± 0.54 -11.11 ± 0.13
ΔH = -31.6 ± 0.7 -7.55 ± 0.17
-TΔS = -14.9 ± 0.5 -3.56 ± 0.12
J mol-1 K-1 cal mol-1 K-1
ΔS = 50.0 ± 1.7 11.9 ± 0.4
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
cpartner = 100.0 𝜇M    cell
Indicator: 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 2022, 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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of cadaverine dihydrochloride (1.4285714285714285e-07 M) and CB7 (0 — 2.857142857142857e-07 M).