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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 671 results

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671 results for Pattern / motif query

Cards

Pattern / motif 671 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: pyridine Pyridine

Select ID 5 DB Docking_panel_21

OHD_TB2020_34

ID 5

CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O

Formula: C20H19Cl2N5O2

MW: 432.31 | LogP: 3.90

TPSA: 77.73

Patterns:

Pyridine

Detail

Select ID 7 DB Docking_panel_21

KB_Leish_101

ID 7

Cc1ccc(Nc2nc([C@H]3CCC[N@@H+]3Cc3cc[nH]n3)cs2)nc1

Formula: C17H21N6S+

MW: 341.46 | LogP: 2.23

TPSA: 70.93

Patterns:

Pyridine

Detail

Select ID 15 DB Docking_panel_21

KB_chagas_183

ID 15

CC(C)c1cc(C(=O)N2CCC[C@@H](c3cc4[nH+]cccc4[nH]3)C2)on1

Formula: C19H23N4O2+

MW: 339.42 | LogP: 3.11

TPSA: 76.27

Patterns:

Pyridine

Detail

Select ID 17 DB Docking_panel_21

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:

Pyridine

Detail

Select ID 20 DB Docking_panel_21

KB_chagas_174

ID 20

Cc1[nH]c2ccccc2c(=O)c1Cc1c(C)[nH]c2ccccc2c1=O

Formula: C21H18N2O2

MW: 330.39 | LogP: 3.58

TPSA: 65.72

Patterns:

Pyridine

Detail

Select ID 39 DB Docking_panel_21

Z56175908

ID 39

Cc1cc(N[C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1

Formula: C20H16ClN3O2

MW: 365.82 | LogP: 5.09

TPSA: 71.18

Patterns:

Pyridine

Detail

Select ID 47 DB Docking_panel_21

Z226978722

ID 47

Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1

Formula: C18H14N6S

MW: 346.42 | LogP: 3.53

TPSA: 60.38

Patterns:

Pyridine

Detail

Select ID 48 DB Docking_panel_21

KB_chagas_112

ID 48

Cc1cccc(N2CCC[N@H+](Cc3c[nH]c4ccccc34)CC2)n1

Formula: C20H25N4+

MW: 321.45 | LogP: 2.17

TPSA: 36.36

Patterns:

Pyridine

Detail

Select ID 52 DB Docking_panel_21

OHD_MAC_45

ID 52

Brc1cccc(/C=N/Nc2ncnc3c(Nc4cccnc4)ncnc23)c1

Formula: C18H13BrN8

MW: 421.26 | LogP: 3.77

TPSA: 100.87

Patterns:

Pyridine

Detail

Select ID 57 DB Docking_panel_21

Z32749009

ID 57

O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1

Formula: C22H22FN4O3S+

MW: 441.51 | LogP: 2.40

TPSA: 83.86

Patterns:

Pyridine

Detail

Select ID 60 DB Docking_panel_21

Z30879796

ID 60

O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1

Formula: C26H22BrN3O2

MW: 488.39 | LogP: 5.33

TPSA: 56.67

Patterns:

Pyridine

Detail

Select ID 62 DB Docking_panel_21

Z56960380

ID 62

S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1

Formula: C18H12BrN5OS

MW: 426.30 | LogP: 4.91

TPSA: 72.00

Patterns:

Pyridine

Detail

Select ID 67 DB Docking_panel_21

Z275595534

ID 67

O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc12

Formula: C26H24N4O4S

MW: 488.57 | LogP: 5.00

TPSA: 113.66

Patterns:

Pyridine

Detail

Select ID 69 DB Docking_panel_21

OSA_Lib_305

ID 69

c1ccc([C@@H]2C[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@H]2C[N@H+](Cc2ccncc2)C3)cc1

Formula: C30H36N3+

MW: 438.64 | LogP: 4.29

TPSA: 20.57

Patterns:

Pyridine

Detail

Select ID 72 DB Docking_panel_21

Z27116094

ID 72

CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1

Formula: C23H22N4O4S2

MW: 482.59 | LogP: 3.01

TPSA: 99.68

Patterns:

Pyridine

Detail

Select ID 74 DB Docking_panel_21

OSA_Lib_304

ID 74

C[N@H+](Cc1ccccn1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Pyridine

Detail

Select ID 76 DB Docking_panel_21

OSA_Lib_303

ID 76

C[N@H+](Cc1cccnc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C27H32N3+

MW: 398.57 | LogP: 3.42

TPSA: 29.36

Patterns:

Pyridine

Detail

Select ID 78 DB Docking_panel_21

KB_chagas_34

ID 78

O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[C@@H](NCc2cc3ccccc3o2)CC1

Formula: C26H27FN3O2+

MW: 432.52 | LogP: 2.82

TPSA: 51.61

Patterns:

Pyridine

Detail

Select ID 80 DB Docking_panel_21

OHD_Leishmania_435

ID 80

O=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccccc2c2ccccc12

Formula: C25H21N3O

MW: 379.46 | LogP: 5.83

TPSA: 57.78

Patterns:

Pyridine

Detail

Select ID 95 DB Docking_panel_21

TC551

ID 95

NC(=O)c1cncc(C(=O)NCc2c[nH]c3[nH+]c(NC4CC4)ccc23)n1

Formula: C17H18N7O2+

MW: 352.38 | LogP: 0.38

TPSA: 139.93

Patterns:

Pyridine

Detail

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