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:3j
Name:3-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)

Properties

pKd: Binding affinity [log(mol)]

ValueSource or prediction
5.95468

experimental value

5.88706

Eq3: CAII inhibition model 1 (Training set)

5.8924

Eq4: CAII inhibition model 2 (Training set)

6.13913

Eq5: CAII inhibition model 3 (Training set)