Interaction Scheme

Molecule

Untitled
N1,N1'-(bicyclo[2.2.2]octane-1,4-diylbis(methyl...

c ≈ 0.0 — 220.0 µM

Host

Cb7
CB7

c = 12100.0 µM

Indicator

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

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.20⋅1015 ± 5.00⋅1014 M-1
Kd =
logKa = 15.08 ± 0.19
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -86.07 ± 1.1 -20.57 ± 0.26
ΔH = -68.2 ± 1.7 -16.3 ± 0.41
-TΔS = -18.0 ± 2.1 -4.3 ± 0.5
J mol-1 K-1 cal mol-1 K-1
ΔS = 60.4 ± 7.0 14.4 ± 1.7
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
cmolecule = 1100.0 𝜇M    syringe
cpartner = 12100.0 𝜇M    cell
Indicator: cell
Ninjection = 22
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, Y. H. Ko, S. Moghaddam, C. Yang, M. Rekharsky, M. K. Gilson, SupraBank 2022, New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations (dataset). https://doi.org/10.34804/supra.20210928326

Link: https://doi.org/10.34804/supra.20210928326
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Moghaddam, C. Yang, M. Rekharsky, Y. H. Ko, K. Kim, Y. Inoue, M. K. Gilson, J. Am. Chem. Soc. 2011, 133, 3570–3581.

Link: https://doi.org/10.1021/ja109904u
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of N1,N1'-(bicyclo[2.2.2]octane-1,4-diylbis(methylene))bis(N3,N3-dimethylpropane-1,3-diamine) (1.6666666666666667e-14 M) and CB7 (0 — 3.3333333333333334e-14 M).