10967/176 - QDB Compounds

QsarDB Repository

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:1a
Name:4-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)

Properties

pKd: Binding affinity [log(mol)]

ValueSource or prediction
7.17587

experimental value

7.51751

Eq3: CAII inhibition model 1 (Training set)

7.35506

Eq4: CAII inhibition model 2 (Training set)

7.47839

Eq5: CAII inhibition model 3 (Training set)