Угол

Ab initio (минимальный базис), 0

INDO, 0

АМ1, 0

Эксперимент

23-13-22

117,425

109,843

112,842

117,582

23-13-12

120,172

117,345

116,154

120,547

24-14-12

117,522

116,284

116,731

117,365

14-12-11

118,567

123,237

115,637

118,359

3-8-11

97,213

94,305

97,6621

97,5

10-8-9

120,732

137,499

118,173

120,489

20-7-19

117,818

109,349

116,758

117,236

2-3-8

119,744

116,999

120,919

119,748

10-8-11

112,587

108,694

111,474

112,589

9-8-11

109

101,344

110,963

109,426

25 Substructure descriptors; 2 new.

38 Possible activities at Pa > 50%

Pa Pi Activity:

0,947 0,008 Hematotoxic

0,930 0,005 Antiprotozoal (Toxoplasma)

0,926 0,003 Dihydropteroate synthase inhibitor

0,900 0,003 Para amino benzoic acid antagonist

0,863 0,005 Pyruvate kinase inhibitor

0,797 0,019 Integrin antagonist

0,769 0,008 Cathepsin G inhibitor

0,764 0,004 Adenylate kinase inhibitor

0,759 0,007 Prostaglandin H2 antagonist

0,751 0,006 Prostaglandin E1 antagonist

0,751 0,018 Insulinotropin agonist

0,738 0,007 Gingipain K inhibitor

0,723 0,007 Antianginal

0,695 0,006 6 Phosphofructokinase inhibitor

0,679 0,008 Corticotropin releasing factor antagonist

0,669 0,004 Gingipain R inhibitor

0,692 0,046 Dopamine D4 agonist

0,672 0,036 Antineoplastic (colorectal cancer)

0,627 0,007 GABA aminotransferase inhibitor

0,641 0,028 Thiol oxidase inhibitor

0,622 0,019 Diamine N-acetyltransferase inhibitor

0,617 0,018 Muscular dystrophy treatment

0,623 0,026 Cyclooxygenase 1 inhibitor

0,607 0,011 Channel-conductance-controlling ATPase inhibitor

0,612 0,026 Insulysin inhibitor

0,631 0,048 Antineoplastic (brain cancer)

0,577 0,003 Sulfonylureas

0,579 0,018 Legumain inhibitor

0,575 0,021 Cytochrome P450 CYP2C9 inhibitor

0,617 0,071 Antinephritic

0,546 0,014 Gamma-glutamyltransferase inhibitor

0,536 0,021 Platelet adhesion inhibitor

0,520 0,007 Loop diuretic

0,580 0,069 Laccase inhibitor

0,514 0,018 Subtilisin inhibitor

0,506 0,012 CYP2C10 substrate

0,533 0,045 Antiinflammatory, intestinal