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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 80 results

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80 results for Pattern / motif query

Cards

Pattern / motif 80 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: piperazine Piperazine

Select ID 50 DB Docking_panel_21

OSA_Lib_272

ID 50

C[NH+]1CCN(CC[N@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2

MW: 434.67 | LogP: 0.65

TPSA: 24.15

Patterns:

Piperazine

Detail

Select ID 102 DB Docking_panel_21

OSA_Lib_277

ID 102

C[NH+]1CCN(CCCC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C30H46N4+2

MW: 462.73 | LogP: 1.43

TPSA: 24.15

Patterns:

Piperazine

Detail

Select ID 223 DB Docking_panel_21

OHD_TB2019_4

ID 223

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[N@H+]1CC[N@@H+](C2CCCC2)CC1

Formula: C27H32BrN5O2+2

MW: 538.49 | LogP: 1.68

TPSA: 71.60

Patterns:

Piperazine

Detail

Select ID 235 DB Docking_panel_21

OSA_Lib_89

ID 235

CN1CC[NH+](CC(=O)N[C@@H]2C[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H42N4O+2

MW: 462.68 | LogP: 0.57

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 269 DB Docking_panel_21

OSA_Lib_88

ID 269

CN1CC[NH+](CC(=O)N[C@H]2C[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2

MW: 488.72 | LogP: 1.10

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 370 DB Docking_panel_21

MK15

ID 370

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC[NH+]1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2

Formula: C29H38N3O6+

MW: 524.64 | LogP: 1.37

TPSA: 123.77

Patterns:

Piperazine

Detail

Select ID 409 DB Docking_panel_21

OHD_Babesia_42

ID 409

Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1

Formula: C32H33F3N5O+

MW: 560.64 | LogP: 4.98

TPSA: 54.60

Patterns:

Piperazine

Detail

Select ID 563 DB Docking_panel_21

OSA_Lib_182

ID 563

CN1CC[NH+]([C@]23C[C@H](c4ccccc4)[C@H]([C@H](NCCC[NH+]4CCCC4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2

MW: 488.76 | LogP: 1.96

TPSA: 24.15

Patterns:

Piperazine

Detail

Select ID 566 DB Docking_panel_21

OSA_Lib_21

ID 566

CN1CC[NH+](CCC(=O)N[C@H]2C[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 576 DB Docking_panel_21

OSA_Lib_189

ID 576

CN1CC[NH+]([C@@]23C[C@H](NC(=O)C[NH+]4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2

MW: 488.72 | LogP: 1.10

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 611 DB Docking_panel_21

OSA_Lib_184

ID 611

CCN(CC)C(=O)CN[C@H]1C[C@]2([NH+]3CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C31H45N4O+

MW: 489.73 | LogP: 2.76

TPSA: 40.02

Patterns:

Piperazine

Detail

Select ID 621 DB Docking_panel_21

OSA_Lib_56

ID 621

CN1CC[NH+](CCC(=O)N[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2

MW: 516.77 | LogP: 1.88

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 639 DB Docking_panel_21

OSA_Lib_185

ID 639

CN1CC[NH+]([C@]23C[C@@H](NC(=O)CC[NH+]4CCCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2

MW: 516.77 | LogP: 1.88

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 647 DB Docking_panel_21

OSA_Lib_223

ID 647

CN1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+]4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H48N5O+

MW: 530.78 | LogP: 2.06

TPSA: 43.26

Patterns:

Piperazine

Detail

Select ID 656 DB Docking_panel_21

OSA_Lib_188

ID 656

C[NH+]1CCN([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](NC(=O)C[NH+]4CCCCC4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 662 DB Docking_panel_21

OSA_Lib_50

ID 662

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

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 665 DB Docking_panel_21

OSA_Lib_186

ID 665

CN1CC[NH+]([C@@]23C[C@H](NC(=O)CC[NH+]4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 672 DB Docking_panel_21

OSA_Lib_88

ID 672

C[NH+]1CCN(CC(=O)N[C@H]2C[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2

MW: 488.72 | LogP: 1.10

TPSA: 41.22

Patterns:

Piperazine

Detail

Select ID 681 DB Docking_panel_21

OHD_TB2019_4

ID 681

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCN(C2CCCC2)CC1

Formula: C27H31BrN5O2+

MW: 537.48 | LogP: 3.10

TPSA: 70.40

Patterns:

Piperazine

Detail

Select ID 688 DB Docking_panel_21

OSA_Lib_224

ID 688

CN1CCN(CC(=O)N[C@H]2C[C@]3([NH+]4CCN(C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N5O+

MW: 516.75 | LogP: 1.67

TPSA: 43.26

Patterns:

Piperazine

Detail

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