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: | 3b | |
|---|---|---|
| Name: | 3-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H19N3O4S2/c1-13-17(10-14-6-3-2-4-7-14)19(25)23-20(22-13)28-12-18(24)15-8-5-9-16(11-15)29(21,26)27/h2-9,11H,10,12H2,1H3,(H2,21,26,27)(H,22,23,25) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 5.95468 |
experimental value |
| 6.28689 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.36404 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.22299 |
Eq5: CAII inhibition model 3 (Training set) |