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: | 2h | |
|---|---|---|
| Name: | 2-chloro-4-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H16ClN3O3S2/c1-2-3-10-7-18-15(19-8-10)23-9-13(20)11-4-5-14(12(16)6-11)24(17,21)22/h4-8H,2-3,9H2,1H3,(H2,17,21,22) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 8.1463 |
experimental value |
| 7.76861 |
Eq3: CAII inhibition model 1 (Validation set) |
| 8.01101 |
Eq4: CAII inhibition model 2 (Validation set) |
| 7.83038 |
Eq5: CAII inhibition model 3 (Validation set) |