Interaction Scheme

Molecule

Nandrolone
Nandrolone

c = 0.0 — 40.0 µM

Host

Cb7
CB7

c = 20.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.53⋅106 ± 7.22⋅105 M-1
Kd =
logKa = 6.18 ± 0.2
T 45.0 °C 318 K
Energy kJ mol-1 kcal mol-1
ΔG = -37.67 ± 1.36 -9.0 ± 0.33
ΔH = -65.3 ± 1.7 -15.61 ± 0.41
-TΔS = 27.7 ± 3.4 6.62 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -87.1 ± 10.7 -20.8 ± 2.6
Comment
Binding affinity determined by emission-based IDA with MDAP, see dataset entries for details.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: 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:

L. Grimm, SupraBank 2023, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425

Link: https://doi.org/10.34804/supra.20220330425
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f.

Link: https://doi.org/10.1039/D3SC01975F
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Nandrolone (1.30718954248366e-05 M) and CB7 (0 — 2.61437908496732e-05 M).