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:2g
Name:2-chloro-4-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-13(11(15)5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)

Properties

pKd: Binding affinity [log(mol)]

ValueSource or prediction
8.1463

experimental value

7.9557

Eq3: CAII inhibition model 1 (Training set)

8.1117

Eq4: CAII inhibition model 2 (Training set)

7.85822

Eq5: CAII inhibition model 3 (Training set)