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:1f
Name:4-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C14H15N3O3S2/c1-9-7-10(2)17-14(16-9)21-8-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)

Properties

pKd: Binding affinity [log(mol)]

ValueSource or prediction
7.47756

experimental value

7.73238

Eq3: CAII inhibition model 1 (Training set)

7.70625

Eq4: CAII inhibition model 2 (Training set)

7.57185

Eq5: CAII inhibition model 3 (Training set)