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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: purine Purine
ID 90 DB Docking_panel_21
2D structure

MK179

ID 90

S=c1cc(-c2ccc(OCCN3CCN(c4ncnc5[nH]cnc45)CC3)cc2)ss1

Formula: C20H20N6OS3

MW: 456.62 | LogP: 4.07

TPSA: 70.17

Patterns:

Purine
Detail
ID 138 DB Docking_panel_21
2D structure

MK178

ID 138

NC(=S)c1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H21N7OS

MW: 383.48 | LogP: 1.19

TPSA: 96.19

Patterns:

Purine
Detail
ID 536 DB Docking_panel_21
2D structure

MK156

ID 536

O=S(=O)(Nc1ccc(Oc2ncnc3[nH]cnc23)cc1)c1ccccc1

Formula: C17H13N5O3S

MW: 367.39 | LogP: 2.95

TPSA: 109.86

Patterns:

Purine
Detail
ID 1217 DB Docking_panel_21
2D structure

MK178

ID 1217

NC(=S)c1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H22N7OS+

MW: 384.49 | LogP: -0.23

TPSA: 97.39

Patterns:

Purine
Detail
ID 1308 DB Docking_panel_21
2D structure

Z57745202

ID 1308

c1ccc(CCNc2ncnc3[nH]cnc23)cc1

Formula: C13H13N5

MW: 239.28 | LogP: 2.01

TPSA: 66.49

Patterns:

Purine
Detail
ID 2172 DB Docking_panel_21
2D structure

Z2217007926

ID 2172

CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2c1=O

Formula: C24H25ClN6O4S

MW: 529.02 | LogP: 2.65

TPSA: 124.16

Patterns:

Purine
Detail
ID 3116 DB Docking_panel_21
2D structure

MK170

ID 3116

O[n+]1onc(-c2ccccc2)c1C[NH+]1CCN(c2ncnc3[nH]cnc23)CC1

Formula: C18H20N8O2+2

MW: 380.41 | LogP: -0.56

TPSA: 112.28

Patterns:

Purine
Detail