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: | 3i | |
|---|---|---|
| Name: | 3-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H19N3O3S2/c1-2-3-5-12-9-18-16(19-10-12)23-11-15(20)13-6-4-7-14(8-13)24(17,21)22/h4,6-10H,2-3,5,11H2,1H3,(H2,17,21,22) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.50446 |
experimental value |
| 6.35738 |
Eq3: CAII inhibition model 1 (Validation set) |
| 6.29442 |
Eq4: CAII inhibition model 2 (Validation set) |
| 6.42889 |
Eq5: CAII inhibition model 3 (Validation set) |