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: | 2d | |
|---|---|---|
| Name: | 4-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-12(10(17)6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 7.39794 |
experimental value |
| 7.49842 |
Eq3: CAII inhibition model 1 (Training set) |
| 7.53538 |
Eq4: CAII inhibition model 2 (Training set) |
| 7.22241 |
Eq5: CAII inhibition model 3 (Training set) |