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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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8 results for Pattern / motif query
Pattern / motif 8 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: dioxolane Dioxolane
ID 1525 DB Docking_panel_21
2D structure

OHD_TbNat_133

ID 1525

CC1(C)O[C@H]2CC(=O)C=C[C@@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane
Detail
ID 1534 DB Docking_panel_21
2D structure

OHD_Leishmania_220

ID 1534

CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

Formula: C26H32Cl2N5O3+

MW: 533.48 | LogP: 3.05

TPSA: 66.08

Patterns:

Dioxolane
Detail
ID 1567 DB Docking_panel_21
2D structure

OHD_TbNat_133

ID 1567

CC1(C)O[C@@H]2CC(=O)C=C[C@@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane
Detail
ID 1978 DB Docking_panel_21
2D structure

OHD_Leishmania_220

ID 1978

CC(C)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

Formula: C26H31Cl2N5O3

MW: 532.47 | LogP: 4.46

TPSA: 64.88

Patterns:

Dioxolane
Detail
ID 2138 DB Docking_panel_21
2D structure

OHD_TbNat_133

ID 2138

CC1(C)O[C@@H]2CC(=O)C=C[C@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane
Detail
ID 2264 DB Docking_panel_21
2D structure

OHD_TB2020_55

ID 2264

CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1

Formula: C27H33N7O4

MW: 519.61 | LogP: 3.47

TPSA: 115.66

Patterns:

Dioxolane
Detail
ID 2790 DB Docking_panel_21
2D structure

OHD_TB2020_55

ID 2790

CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CCC4(CC3)OCCO4)c(N3C[C@H]4CC[C@@H](C3)O4)[nH+]2)cc1

Formula: C27H34N7O4+

MW: 520.61 | LogP: 2.89

TPSA: 116.91

Patterns:

Dioxolane
Detail
ID 3065 DB Docking_panel_21
2D structure

OHD_TbNat_133

ID 3065

CC1(C)O[C@H]2CC(=O)C=C[C@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7

MW: 344.32 | LogP: 2.08

TPSA: 106.20

Patterns:

Dioxolane
Detail