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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Compounds 3586 Samples 0

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Regex Pattern / motif 976 results

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976 results for Pattern / motif query

Cards

Pattern / motif 976 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: tertiary_amine Tertiary amine

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:

Tertiary amine

Detail

Select ID 18 DB Docking_panel_21

ulfkktlib_459

ID 18

CC(C)(C)OC(=O)N1C[C@@H](C(=O)NN)C(=O)C1(Cc1ccccc1)Cc1ccccc1

Formula: C24H29N3O4

MW: 423.51 | LogP: 2.64

TPSA: 101.73

Patterns:

Tertiary amine

Detail

Select ID 28 DB Docking_panel_21

KB_chagas_164

ID 28

CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1

Formula: C16H15N7S

MW: 337.41 | LogP: 2.44

TPSA: 106.84

Patterns:

Tertiary amine

Detail

Select ID 46 DB Docking_panel_21

OSA_Lib_316

ID 46

CN(Cc1ccc(C[NH3+])cc1)[C@]12C[NH2+]C[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H37N3+2

MW: 427.64 | LogP: 3.15

TPSA: 47.49

Patterns:

Tertiary amine

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:

Tertiary amine

Detail

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:

Tertiary amine

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:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 61 DB Docking_panel_21

Z28978240

ID 61

O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S

MW: 443.92 | LogP: 2.50

TPSA: 108.05

Patterns:

Tertiary amine

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:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 75 DB Docking_panel_21

Z82167118

ID 75

O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21

Formula: C21H17N3O2S

MW: 375.45 | LogP: 4.45

TPSA: 59.23

Patterns:

Tertiary amine

Detail

Select ID 79 DB Docking_panel_21

ulfkktlib_1376

ID 79

O=C(NCC(=O)N1CC(=O)/C(=C\Nc2cccc3ccccc23)C1=O)OCc1ccccc1

Formula: C25H21N3O5

MW: 443.46 | LogP: 3.00

TPSA: 104.81

Patterns:

Tertiary amine

Detail

Select ID 81 DB Docking_panel_21

OHD_TB2022_20

ID 81

CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1

Formula: C22H21N7O

MW: 399.46 | LogP: 2.84

TPSA: 123.91

Patterns:

Tertiary amine

Detail

Select ID 83 DB Docking_panel_21

Z23213151

ID 83

N#CCSc1ccccc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O

Formula: C18H17N3O3S

MW: 355.42 | LogP: 2.19

TPSA: 90.27

Patterns:

Tertiary amine

Detail

Select ID 84 DB Docking_panel_21

OSA_Lib_28

ID 84

CN(C)[C@@]12CC[NH2+][C@@H]([C@@H](c3cccc4ccccc34)C1)[C@H](c1cccc3ccccc13)C2

Formula: C30H33N2+

MW: 421.61 | LogP: 5.29

TPSA: 19.85

Patterns:

Tertiary amine

Detail

Select ID 90 DB Docking_panel_21

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:

Tertiary amine

Detail

Select ID 98 DB Docking_panel_21

Z57907392

ID 98

COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(SC)cc1

Formula: C21H21N3O3S

MW: 395.48 | LogP: 3.70

TPSA: 78.45

Patterns:

Tertiary amine

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:

Tertiary amine

Detail

Select ID 103 DB Docking_panel_21

Z1213669189

ID 103

C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(OCC)c1

Formula: C24H25N3O3

MW: 403.48 | LogP: 4.53

TPSA: 78.45

Patterns:

Tertiary amine

Detail

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