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: | 4j | |
|---|---|---|
| Name: | 2-chloro-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H10ClN3O3S2/c13-9-3-2-8(6-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.47756 |
experimental value |
| 6.69593 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.8509 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.9176 |
Eq5: CAII inhibition model 3 (Training set) |