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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 470 results

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470 results for Pattern / motif query

Cards

Pattern / motif 470 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: pipecolinic_ring Pipecolinyl ring

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:

Pipecolinyl ring

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:

Pipecolinyl ring

Detail

Select ID 108 DB Docking_panel_21

KB_Leish_1

ID 108

COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H29Cl2N2O3+

MW: 464.41 | LogP: 3.89

TPSA: 63.00

Patterns:

Pipecolinyl ring

Detail

Select ID 110 DB Docking_panel_21

Z31238035

ID 110

Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1

Formula: C17H18N4OS2

MW: 358.49 | LogP: 3.43

TPSA: 72.11

Patterns:

Pipecolinyl ring

Detail

Select ID 113 DB Docking_panel_21

OHD_MV-41

ID 113

NC1=NC(=[NH2+])N(c2ccc(O)cc2)[C@@]2(CCCN(Cc3ccccc3)C2)N1

Formula: C20H25N6O+

MW: 365.46 | LogP: 0.22

TPSA: 102.71

Patterns:

Pipecolinyl ring

Detail

Select ID 128 DB Docking_panel_21

OSA_Lib_265

ID 128

O=C(C[NH+]1CCCCC1)N1C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1

Formula: C31H42N3O+

MW: 472.70 | LogP: 3.71

TPSA: 27.99

Patterns:

Pipecolinyl ring

Detail

Select ID 139 DB Docking_panel_21

OSA_Lib_249

ID 139

C[NH+](C)[C@@]12CCN(C(=O)CC[NH+]3CCCCC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C30H43N3O+2

MW: 461.69 | LogP: 2.29

TPSA: 29.19

Patterns:

Pipecolinyl ring

Detail

Select ID 143 DB Docking_panel_21

KB_Leish_46

ID 143

O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H26Cl2N2O4

MW: 477.39 | LogP: 5.03

TPSA: 71.03

Patterns:

Pipecolinyl ring

Detail

Select ID 144 DB Docking_panel_21

OSA_Lib_229

ID 144

C[NH+]1CCN(CCN2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2

MW: 488.76 | LogP: 2.06

TPSA: 15.36

Patterns:

Pipecolinyl ring

Detail

Select ID 146 DB Docking_panel_21

OHD_TB2020_11

ID 146

COc1ccc2[nH]cc(CCN3CC[C@H](N(C)Cc4cc(Cl)cc(Cl)c4)[C@H]([C@@H](C)O)C3=O)c2c1

Formula: C26H31Cl2N3O3

MW: 504.46 | LogP: 4.76

TPSA: 68.80

Patterns:

Pipecolinyl ring

Detail

Select ID 159 DB Docking_panel_21

OHD_Leishmania_3

ID 159

Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+

MW: 408.59 | LogP: 3.65

TPSA: 59.56

Patterns:

Pipecolinyl ring

Detail

Select ID 165 DB Docking_panel_21

OSA_Lib_248

ID 165

O=C(CC[NH+]1CCCCC1)N1CC[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C32H45N3O+2

MW: 487.73 | LogP: 2.83

TPSA: 29.19

Patterns:

Pipecolinyl ring

Detail

Select ID 186 DB Docking_panel_21

OSA_Lib_193

ID 186

O=C(C[NH+]1CCCC1)O[C@@H]1C[C@@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O2+2

MW: 474.69 | LogP: 2.77

TPSA: 35.18

Patterns:

Pipecolinyl ring

Detail

Select ID 193 DB Docking_panel_21

KB_HAT_71

ID 193

COc1cnc2ccc(=O)n(CC[N@H+]3CC[C@H](NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1

Formula: C24H27Cl2N4O3+

MW: 490.41 | LogP: 2.12

TPSA: 77.66

Patterns:

Pipecolinyl ring

Detail

Select ID 200 DB Docking_panel_21

OSA_Lib_242

ID 200

c1ccc([C@H]2C[C@]3([NH+]4CCCC4)CCN(CCC[NH+]4CCCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H47N3+2

MW: 473.75 | LogP: 3.30

TPSA: 12.12

Patterns:

Pipecolinyl ring

Detail

Select ID 215 DB Docking_panel_21

OSA_Lib_217

ID 215

C[NH+]1CCN(CCCC(=O)O[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C34H49N3O2+2

MW: 531.79 | LogP: 2.70

TPSA: 38.42

Patterns:

Pipecolinyl ring

Detail

Select ID 225 DB Docking_panel_21

OSA_Lib_133

ID 225

C[NH+](C)[C@]12C[C@H](NC(=O)C[NH+]3CCCCC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H41N3O+2

MW: 447.67 | LogP: 1.80

TPSA: 37.98

Patterns:

Pipecolinyl ring

Detail

Select ID 226 DB Docking_panel_21

OSA_Lib_191

ID 226

O=C(C[NH+]1CCCCC1)O[C@@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O2+2

MW: 474.69 | LogP: 2.77

TPSA: 35.18

Patterns:

Pipecolinyl ring

Detail

Select ID 232 DB Docking_panel_21

OSA_Lib_13

ID 232

c1ccc(CN2CC[C@@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H39N2+

MW: 451.68 | LogP: 5.43

TPSA: 7.68

Patterns:

Pipecolinyl ring

Detail

Select ID 233 DB Docking_panel_21

OSA_Lib_244

ID 233

CC[NH+]1CCN(CCN2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C33H50N4+2

MW: 502.79 | LogP: 2.45

TPSA: 15.36

Patterns:

Pipecolinyl ring

Detail

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