Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.
Compound
| ID: | 3g | |
|---|---|---|
| Name: | 3-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-4-3-5-12(6-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.17587 |
experimental value |
| 6.20464 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.09989 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.41019 |
Eq5: CAII inhibition model 3 (Training set) |