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: | 4e | |
|---|---|---|
| Name: | ethyl 2-{[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl}-4-hydroxypyrimidine-5-carboxylate | |
| Description: | ||
| Labels: | Test | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H14ClN3O6S2/c1-2-25-14(22)9-6-18-15(19-13(9)21)26-7-11(20)8-3-4-10(16)12(5-8)27(17,23)24/h3-6H,2,7H2,1H3,(H2,17,23,24)(H,18,19,21) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 7.30103 |
experimental value |
| 6.8962 |
Eq3: CAII inhibition model 1 (Validation set) |
| 7.23836 |
Eq4: CAII inhibition model 2 (Validation set) |
| 7.01673 |
Eq5: CAII inhibition model 3 (Validation set) |