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: | 1b | |
|---|---|---|
| Name: | 4-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H19N3O4S2/c1-13-17(11-14-5-3-2-4-6-14)19(25)23-20(22-13)28-12-18(24)15-7-9-16(10-8-15)29(21,26)27/h2-10H,11-12H2,1H3,(H2,21,26,27)(H,22,23,25) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 7.60206 |
experimental value |
| 7.87186 |
Eq3: CAII inhibition model 1 (Validation set) |
| 8.15812 |
Eq4: CAII inhibition model 2 (Validation set) |
| 7.51485 |
Eq5: CAII inhibition model 3 (Validation set) |