Interaction

curated

Interaction Scheme

Molecule

Bis%28trimethylamminomethyl%29ferrocene
bis(Trimethylamminomethyl)ferrocene

Host

Cb7
CB7

Indicator

Untitled
Cyclohexylmethanaminium

c = 73000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.00⋅1015 ± 1.00⋅1015 M-1
Kd =
logKa = 15.48 ± 0.15
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -88.34 ± 0.86 -21.11 ± 0.21
ΔH = -90.0 ± 1.0 -21.51 ± 0.24
-TΔS = 2.0 ± 2.0 0.48 ± 0.48
J mol-1 K-1 cal mol-1 K-1
ΔS = -6.7 ± 6.7 -1.6 ± 1.6
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
cindicator = 73000.0 𝜇M    cell
Vinit = 10.0 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. 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 2024, 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(Trimethylamminomethyl)ferrocene (6.6666666666666664e-15 M) and CB7 (0 — 1.3333333333333333e-14 M).