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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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9 results for Pattern / motif query
Pattern / motif 9 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: adamantane Adamantane
ID 716 DB Docking_panel_21
2D structure

MK168

ID 716

Cc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C28H30N4O2S

MW: 486.64 | LogP: 5.32

TPSA: 83.03

Patterns:

Adamantane
Detail
ID 949 DB Docking_panel_21
2D structure

MK172

ID 949

Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1

Formula: C28H30N4O

MW: 438.58 | LogP: 5.92

TPSA: 63.73

Patterns:

Adamantane
Detail
ID 1270 DB Docking_panel_21
2D structure

TC195

ID 1270

CCCCOCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CCO[P@@](=O)(O)OCC[N+](C)(C)C)(C3)C2

Formula: C23H45NO5P+

MW: 446.59 | LogP: 5.01

TPSA: 64.99

Patterns:

Adamantane
Detail
ID 1984 DB Docking_panel_21
2D structure

MK181

ID 1984

O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1

Formula: C29H29ClN5O4+

MW: 547.04 | LogP: 5.35

TPSA: 107.15

Patterns:

Adamantane
Detail
ID 2201 DB Docking_panel_21
2D structure

Z56787421

ID 2201

COc1ccc(/C=C/C(=O)Nc2ccc([C@@]34C[C@@H]5C[C@@H](C[C@@](O)(C5)C3)C4)cc2)cc1OC

Formula: C27H31NO4

MW: 433.55 | LogP: 4.94

TPSA: 67.79

Patterns:

Adamantane
Detail
ID 2219 DB Docking_panel_21
2D structure

OHD_Schistosoma_117

ID 2219

O=C(O)COc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1Cl

Formula: C24H29ClO6

MW: 448.94 | LogP: 5.29

TPSA: 74.22

Patterns:

Adamantane
Detail
ID 2231 DB Docking_panel_21
2D structure

OHD_Schistosoma_116

ID 2231

O=C(O)CNCc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1

Formula: C25H33NO5

MW: 427.54 | LogP: 4.35

TPSA: 77.02

Patterns:

Adamantane
Detail
ID 2760 DB Docking_panel_21
2D structure

MK195

ID 2760

O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(C[NH+]2CC[NH2+]CC2)ccc1Cl

Formula: C23H34ClN3O+2

MW: 404.00 | LogP: 1.25

TPSA: 50.15

Patterns:

Adamantane
Detail
ID 3163 DB Docking_panel_21
2D structure

MK195

ID 3163

O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2CC[NH2+]CC2)ccc1Cl

Formula: C23H33ClN3O+

MW: 402.99 | LogP: 2.67

TPSA: 48.95

Patterns:

Adamantane
Detail