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

Properties

pKd: Binding affinity [log(mol)]

ValueSource or prediction
6.17587

experimental value

6.20464

Eq3: CAII inhibition model 1 (Training set)

6.09989

Eq4: CAII inhibition model 2 (Training set)

6.41019

Eq5: CAII inhibition model 3 (Training set)