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: | 3a | |
|---|---|---|
| Name: | 3-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 5.90309 |
experimental value |
| 6.07064 |
Eq3: CAII inhibition model 1 (Training set) |
| 5.98883 |
Eq4: CAII inhibition model 2 (Training set) |
| 5.94353 |
Eq5: CAII inhibition model 3 (Training set) |