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: | 2f | |
|---|---|---|
| Name: | 2-chloro-4-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 7.77728 |
experimental value |
| 7.58099 |
Eq3: CAII inhibition model 1 (Validation set) |
| 7.55972 |
Eq4: CAII inhibition model 2 (Validation set) |
| 7.31662 |
Eq5: CAII inhibition model 3 (Validation set) |