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: | 3d | |
|---|---|---|
| Name: | 3-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-5-4-6-11(7-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.30103 |
experimental value |
| 6.38453 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.15795 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.09688 |
Eq5: CAII inhibition model 3 (Training set) |