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: | 2i | |
|---|---|---|
| Name: | 4-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H18ClN3O3S2/c1-2-3-4-11-8-19-16(20-9-11)24-10-14(21)12-5-6-15(13(17)7-12)25(18,22)23/h5-9H,2-4,10H2,1H3,(H2,18,22,23) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 8.11407 |
experimental value |
| 7.90067 |
Eq3: CAII inhibition model 1 (Validation set) |
| 8.13224 |
Eq4: CAII inhibition model 2 (Validation set) |
| 7.91095 |
Eq5: CAII inhibition model 3 (Validation set) |