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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: dithiolane Dithiolane
ID 220 DB Docking_panel_21
2D structure

MK32

ID 220

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Dithiolane
Detail
ID 1328 DB Docking_panel_21
2D structure

MK65

ID 1328

Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O

Formula: C15H18N2O3S2

MW: 338.45 | LogP: 4.01

TPSA: 79.38

Patterns:

Dithiolane
Detail
ID 1464 DB Docking_panel_21
2D structure

MK32

ID 1464

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Dithiolane
Detail
ID 1611 DB Docking_panel_21
2D structure

MK58

ID 1611

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNC(=O)CCCC[C@@H]1CCSS1)O2

Formula: C22H33NO3S2

MW: 423.64 | LogP: 5.23

TPSA: 58.56

Patterns:

Dithiolane
Detail
ID 2183 DB Docking_panel_21
2D structure

MK1

ID 2183

Cc1c(C)c2c(c(CNC(=O)CCCC[C@H]3CCSS3)c1O)CCC(C)(C)O2

Formula: C22H33NO3S2

MW: 423.64 | LogP: 5.44

TPSA: 58.56

Patterns:

Dithiolane
Detail
ID 2234 DB Docking_panel_21
2D structure

MK47

ID 2234

Oc1ccc(CCn2nnnc2CCCC[C@H]2CCSS2)cc1O

Formula: C16H22N4O2S2

MW: 366.51 | LogP: 3.19

TPSA: 84.06

Patterns:

Dithiolane
Detail
ID 2292 DB Docking_panel_21
2D structure

MK65

ID 2292

Oc1ccc(-c2noc(CCCC[C@@H]3CCSS3)n2)cc1O

Formula: C15H18N2O3S2

MW: 338.45 | LogP: 4.01

TPSA: 79.38

Patterns:

Dithiolane
Detail
ID 2429 DB Docking_panel_21
2D structure

MK58

ID 2429

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CNC(=O)CCCC[C@@H]1CCSS1)O2

Formula: C22H33NO3S2

MW: 423.64 | LogP: 5.23

TPSA: 58.56

Patterns:

Dithiolane
Detail
ID 2441 DB Docking_panel_21
2D structure

MK47

ID 2441

Oc1ccc(CCn2nnnc2CCCC[C@@H]2CCSS2)cc1O

Formula: C16H22N4O2S2

MW: 366.51 | LogP: 3.19

TPSA: 84.06

Patterns:

Dithiolane
Detail