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: | 2g | |
|---|---|---|
| Name: | 2-chloro-4-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-13(11(15)5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 8.1463 |
experimental value |
| 7.9557 |
Eq3: CAII inhibition model 1 (Training set) |
| 8.1117 |
Eq4: CAII inhibition model 2 (Training set) |
| 7.85822 |
Eq5: CAII inhibition model 3 (Training set) |