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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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5 results for Pattern / motif query
Pattern / motif 5 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: perfluoroalkyl Perfluoroalkyl
ID 17 DB Docking_panel_21
2D structure

OHD_TB2020_31

ID 17

O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F

Formula: C19H14Cl3F2N5O

MW: 472.71 | LogP: 4.79

TPSA: 68.50

Patterns:

Perfluoroalkyl
Detail
ID 409 DB Docking_panel_21
2D structure

OHD_Babesia_42

ID 409

Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1

Formula: C32H33F3N5O+

MW: 560.64 | LogP: 4.98

TPSA: 54.60

Patterns:

Perfluoroalkyl
Detail
ID 458 ★ Native ligand DB Docking_panel_21
2D structure

5SD8

ID 458

CCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@H](C([O])=O)C(F)F

Formula: C19H23F2N4O4

MW: 409.41 | LogP: 2.43

TPSA: 133.25

Patterns:

Perfluoroalkyl
Detail
ID 2729 DB Docking_panel_21
2D structure

OHD_Babesia_42

ID 2729

Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1

Formula: C32H33F3N5O+

MW: 560.64 | LogP: 4.98

TPSA: 54.60

Patterns:

Perfluoroalkyl
Detail
ID 3433 DB Docking_panel_21
2D structure

OHD_Babesia_42

ID 3433

Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1

Formula: C32H33F3N5O+

MW: 560.64 | LogP: 4.98

TPSA: 54.60

Patterns:

Perfluoroalkyl
Detail