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: | 3h | |
|---|---|---|
| Name: | 3-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H17N3O3S2/c1-2-4-11-8-17-15(18-9-11)22-10-14(19)12-5-3-6-13(7-12)23(16,20)21/h3,5-9H,2,4,10H2,1H3,(H2,16,20,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.25493 |
experimental value |
| 6.05334 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.23896 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.345 |
Eq5: CAII inhibition model 3 (Training set) |