Interaction

curated

Interaction Scheme

Molecule

N n' bis%28aminoethyl%29 1 6 hexane diamine4
bis(aminoethyl)-1,6-hexane-diammonium

Host

Cb7
CB7

Indicator

Untitled
Spermine (fully protonated form)

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.70⋅1011 ± 4.00⋅1010 M-1
Kd =
logKa = 11.23 ± 0.1
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -64.1 ± 0.59 -15.32 ± 0.14
ΔH = -36.9 ± 1.5 -8.82 ± 0.36
-TΔS = -27.2 ± 1.5 -6.5 ± 0.36
J mol-1 K-1 cal mol-1 K-1
ΔS = 91.2 ± 5.0 21.8 ± 1.2
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal 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:

M. V. Rekharsky, T. Mori, C. Yang, Y. H. Ko, N. Selvapalam, H. Kim, D. Sobransingh, A. E. Kaifer, S. Liu, L. Isaacs, W. Chen, S. Moghaddam, M. K. Gilson, K. Kim, Y. Inoue, SupraBank 2025, A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation (dataset). https://doi.org/10.34804/supra.20210928129

Link: https://doi.org/10.34804/supra.20210928129
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, T. Mori, C. Yang, Y. H. Ko, N. Selvapalam, H. Kim, D. Sobransingh, A. E. Kaifer, S. Liu, L. Isaacs, et al., Proceedings of the National Academy of Sciences 2007, 104, 20737–20742.

Link: https://doi.org/10.1073/pnas.0706407105
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of bis(aminoethyl)-1,6-hexane-diammonium (1.176470588235294e-10 M) and CB7 (0 — 2.352941176470588e-10 M).