Interaction Scheme

Molecule

Untitled
1,6-Hexanediamine

Host

Cb7
CB7

Indicator

L phenylalanine
L-Phe

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.10⋅109 M-1
Kd =
logKa = 9.32
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -53.21 -12.72
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, V. Sindelar, M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, W. S. Jeon, K. Moon, S. H. Park, H. Chun, J. Y. Lee, E. S. Lee, S. Samal, D. Sobransingh, SupraBank 2022, Complexation of Ferrocene Derivatives by the Cucurbit[7]uril Host:  A Comparative Study of the Cucurbituril and Cyclodextrin Host Families (dataset). https://doi.org/10.34804/supra.20210928320

Link: https://doi.org/10.34804/supra.20210928320
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. S. Jeon, K. Moon, S. H. Park, H. Chun, Y. H. Ko, J. Y. Lee, E. S. Lee, S. Samal, N. Selvapalam, M. V. Rekharsky, et al., J. Am. Chem. Soc. 2005, 127, 12984–12989.

Link: https://doi.org/10.1021/ja052912c
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,6-Hexanediamine (9.523809523809524e-09 M) and CB7 (0 — 1.9047619047619048e-08 M).