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: | 3c | |
|---|---|---|
| Name: | 3-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H17N3O4S2/c1-2-4-11-8-14(20)18-15(17-11)23-9-13(19)10-5-3-6-12(7-10)24(16,21)22/h3,5-8H,2,4,9H2,1H3,(H2,16,21,22)(H,17,18,20) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.30103 |
experimental value |
| 6.22317 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.14634 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.28352 |
Eq5: CAII inhibition model 3 (Training set) |