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: | 4a | |
|---|---|---|
| Name: | 2-chloro-5-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H12ClN3O4S2/c1-7-4-12(19)17-13(16-7)22-6-10(18)8-2-3-9(14)11(5-8)23(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,19) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.69897 |
experimental value |
| 6.76475 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.87982 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.64437 |
Eq5: CAII inhibition model 3 (Training set) |