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.

40 compounds | Property pKd: Binding affinity [log(mol)]

IDNamepKdDetails
1a4-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.17587View
1b4-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.60206View
1c4-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.07935View
1d4-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.5376View
1eethyl 4-hydroxy-2-{[2-oxo-2-(4-sulfamoylphenyl)ethyl]sulfanyl}pyrimidine-5-carboxylate7.74473View
1f4-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.47756View
1g4-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.90309View
1h4-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.90309View
1i4-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.84466View
1j4-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide7.77728View
2a2-chloro-4-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.67162View
2b4-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide7.17587View
2c2-chloro-4-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.95468View
2d4-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide7.39794View
2eethyl 2-{[2-(3-chloro-4-sulfamoylphenyl)-2-oxoethyl]sulfanyl}-4-hydroxypyrimidine-5-carboxylate7.69897View
2f2-chloro-4-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.77728View
2g2-chloro-4-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide8.1463View
2h2-chloro-4-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide8.1463View
2i4-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide8.11407View
2j2-chloro-4-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide7.95468View
3a3-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide5.90309View
3b3-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide5.95468View
3c3-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.30103View
3d3-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.30103View
3eethyl 4-hydroxy-2-{[2-oxo-2-(3-sulfamoylphenyl)ethyl]sulfanyl}pyrimidine-5-carboxylate6.17587View
3f3-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6View
3g3-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.17587View
3h3-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.25493View
3i3-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.50446View
3j3-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide5.95468View
4a2-chloro-5-{2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.69897View
4b5-{2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide7.47756View
4c2-chloro-5-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7.17587View
4d5-{2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide7.30103View
4eethyl 2-{[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl}-4-hydroxypyrimidine-5-carboxylate7.30103View
4f2-chloro-5-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.65365View
4g2-chloro-5-{2-[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide6.84466View
4h2-chloro-5-{2-[(5-propylpyrimidin-2-yl)sulfanyl]acetyl}benzene-1-sulfonamide7View
4i5-{2-[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzene-1-sulfonamide7.17587View
4j2-chloro-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzene-1-sulfonamide6.47756View

Bibliography

  1. Čapkauskaitė, E.; Zubrienė, A.; Smirnov, A.; Torresan, J.; Kišonaitė, M.; Kazokaitė, J.; Gylytė, J.; Michailovienė, V.; Jogaitė, V.; Manakova, E.; al, e. Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII. Bioorganic & Medicinal Chemistry 2013, 21, 6937–6947. http://dx.doi.org/10.1016/j.bmc.2013.09.029