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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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7 results for Pattern / motif query
Pattern / motif 7 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: indazole Indazole
ID 1861 DB Docking_panel_21
2D structure

Z18544467

ID 1861

CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1

Formula: C20H21N5O4S

MW: 427.49 | LogP: 2.83

TPSA: 121.04

Patterns:

Indazole
Detail
ID 1887 DB Docking_panel_21
2D structure

OHD_Leishmania_89

ID 1887

Clc1ccc(N2CCC(Nc3ccc4c(N5CCOCC5)n[nH]c4c3)CC2)nn1

Formula: C20H24ClN7O

MW: 413.91 | LogP: 2.92

TPSA: 82.20

Patterns:

Indazole
Detail
ID 1973 DB Docking_panel_21
2D structure

OHD_Leishmania_88

ID 1973

O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ccc3c(C4CCOCC4)n[nH]c3c2)CC1

Formula: C25H28F2N4O2

MW: 454.52 | LogP: 4.38

TPSA: 70.25

Patterns:

Indazole
Detail
ID 2262 DB Docking_panel_21
2D structure

OHD_Leishmania_86

ID 2262

COc1ccccc1-c1n[nH]c2cc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ccc12

Formula: C27H26F2N4O2

MW: 476.53 | LogP: 5.16

TPSA: 70.25

Patterns:

Indazole
Detail
ID 2372 DB Docking_panel_21
2D structure

KB_Leish_114

ID 2372

COc1ccc(Nc2nc(N(C)c3n[nH]c4c(F)cccc34)cc[nH+]2)cc1S(C)(=O)=O

Formula: C20H20FN6O3S+

MW: 443.48 | LogP: 2.83

TPSA: 114.35

Patterns:

Indazole
Detail
ID 3281 DB Docking_panel_21
2D structure

KB_chagas_167

ID 3281

CNc1cc(C)[nH+]c([C@H]2CN(C(=O)c3n[nH]c4ccccc34)CCO2)c1

Formula: C19H22N5O2+

MW: 352.42 | LogP: 1.94

TPSA: 84.39

Patterns:

Indazole
Detail
ID 3374 DB Docking_panel_21
2D structure

ulfkktlib_1382

ID 3374

O=C(NCC(=O)N1CC(=O)/C(=C\Nc2n[nH]c3ccccc23)C1=O)OCc1ccccc1

Formula: C22H19N5O5

MW: 433.42 | LogP: 1.72

TPSA: 133.49

Patterns:

Indazole
Detail