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: | 3j | |
|---|---|---|
| Name: | 3-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 5.95468 |
experimental value |
| 5.88706 |
Eq3: CAII inhibition model 1 (Training set) |
| 5.8924 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.13913 |
Eq5: CAII inhibition model 3 (Training set) |