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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 57 results

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57 results for Pattern / motif query

Cards

Pattern / motif 57 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: pyrrolidine Pyrrolidine

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:

Pyrrolidine

Detail

Select ID 115 DB Docking_panel_21

OSA_Lib_281

ID 115

C[N@@H+](CCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C28H41N3+2

MW: 419.66 | LogP: 1.89

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 238 DB Docking_panel_21

OSA_Lib_238

ID 238

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

Formula: C29H41N3+2

MW: 431.67 | LogP: 2.38

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 244 DB Docking_panel_21

OSA_Lib_278

ID 244

CN(CCCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H42N3+

MW: 432.68 | LogP: 3.70

TPSA: 19.71

Patterns:

Pyrrolidine

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:

Pyrrolidine

Detail

Select ID 526 DB Docking_panel_21

OSA_Lib_315

ID 526

CN(Cc1ccc(C[NH+]2CCCC2)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C33H42N3+

MW: 480.72 | LogP: 4.62

TPSA: 19.71

Patterns:

Pyrrolidine

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:

Pyrrolidine

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:

Pyrrolidine

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:

Pyrrolidine

Detail

Select ID 581 DB Docking_panel_21

OSA_Lib_237

ID 581

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

Formula: C30H43N3+2

MW: 445.70 | LogP: 2.77

TPSA: 20.91

Patterns:

Pyrrolidine

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:

Pyrrolidine

Detail

Select ID 669 DB Docking_panel_21

OSA_Lib_238

ID 669

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

Formula: C29H41N3+2

MW: 431.67 | LogP: 2.38

TPSA: 20.91

Patterns:

Pyrrolidine

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:

Pyrrolidine

Detail

Select ID 938 DB Docking_panel_21

Z27434474

ID 938

O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1

Formula: C19H17Cl2N3O3S

MW: 438.34 | LogP: 4.12

TPSA: 87.63

Patterns:

Pyrrolidine

Detail

Select ID 1179 DB Docking_panel_21

ulfkktlib_2221

ID 1179

O=C(N[C@H]1C[C@@H](C(=O)O)NC1=O)c1cccc(Oc2ccccc2)c1

Formula: C18H16N2O5

MW: 340.34 | LogP: 1.55

TPSA: 104.73

Patterns:

Pyrrolidine

Detail

Select ID 1793 DB Docking_panel_21

OSA_Lib_281

ID 1793

C[N@H+](CCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C28H41N3+2

MW: 419.66 | LogP: 1.89

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 1795 DB Docking_panel_21

OSA_Lib_278

ID 1795

C[N@H+](CCCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H43N3+2

MW: 433.68 | LogP: 2.28

TPSA: 20.91

Patterns:

Pyrrolidine

Detail

Select ID 1800 DB Docking_panel_21

OSA_Lib_67

ID 1800

Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CCN[C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+

MW: 485.31 | LogP: 5.74

TPSA: 16.47

Patterns:

Pyrrolidine

Detail

Select ID 1807 DB Docking_panel_21

OSA_Lib_273

ID 1807

CN(CC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H38N3+

MW: 404.62 | LogP: 2.92

TPSA: 19.71

Patterns:

Pyrrolidine

Detail

Select ID 1863 DB Docking_panel_21

OSA_Lib_21

ID 1863

CN1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H45N4O+

MW: 501.74 | LogP: 2.91

TPSA: 40.02

Patterns:

Pyrrolidine

Detail

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