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: | 3e | |
|---|---|---|
| Name: | ethyl 4-hydroxy-2-{[2-oxo-2-(3-sulfamoylphenyl)ethyl]sulfanyl}pyrimidine-5-carboxylate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H15N3O6S2/c1-2-24-14(21)11-7-17-15(18-13(11)20)25-8-12(19)9-4-3-5-10(6-9)26(16,22)23/h3-7H,2,8H2,1H3,(H2,16,22,23)(H,17,18,20) |
Properties
pKd: Binding affinity [log(mol)]
| Value | Source or prediction |
|---|---|
| 6.17587 |
experimental value |
| 6.15176 |
Eq3: CAII inhibition model 1 (Training set) |
| 6.42841 |
Eq4: CAII inhibition model 2 (Training set) |
| 6.21618 |
Eq5: CAII inhibition model 3 (Training set) |