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: | 2b | |
|---|---|---|
| Name: | 4-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H18ClN3O4S2/c1-12-15(9-13-5-3-2-4-6-13)19(26)24-20(23-12)29-11-17(25)14-7-8-18(16(21)10-14)30(22,27)28/h2-8,10H,9,11H2,1H3,(H2,22,27,28)(H,23,24,26) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 7.17587 |
experimental value |
| 7.37376 |
Eq3: CAII inhibition model 1 (Training set) |
| 7.61226 |
Eq4: CAII inhibition model 2 (Training set) |
| 7.40722 |
Eq5: CAII inhibition model 3 (Training set) |