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: | 2c | |
|---|---|---|
| Name: | 2-chloro-4-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H16ClN3O4S2/c1-2-3-10-7-14(21)19-15(18-10)24-8-12(20)9-4-5-13(11(16)6-9)25(17,22)23/h4-7H,2-3,8H2,1H3,(H2,17,22,23)(H,18,19,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.95468 |
experimental value |
| 7.45839 |
Eq3: CAII inhibition model 1 (Training set) |
| 7.52962 |
Eq4: CAII inhibition model 2 (Training set) |
| 7.47177 |
Eq5: CAII inhibition model 3 (Training set) |