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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 98 results

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98 results for Pattern / motif query

Cards

Pattern / motif 98 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: proline_like Proline-like ring

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:

Proline-like ring

Detail

Select ID 127 DB Docking_panel_21

Z49605162

ID 127

O=C(N/N=C\c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1

Formula: C25H27N5O4S2

MW: 525.66 | LogP: 3.20

TPSA: 104.20

Patterns:

Proline-like 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:

Proline-like ring

Detail

Select ID 161 DB Docking_panel_21

OSA_Lib_11

ID 161

c1ccc(CC[N@H+]2CC[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H39N2+

MW: 451.68 | LogP: 5.08

TPSA: 7.68

Patterns:

Proline-like ring

Detail

Select ID 168 DB Docking_panel_21

OSA_Lib_198

ID 168

C[NH+](C)[C@]12C[C@H](OC(=O)CN3CCCC3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H37N2O2+

MW: 433.62 | LogP: 3.26

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 174 DB Docking_panel_21

OSA_Lib_197

ID 174

C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2

Formula: C28H37N2O2+

MW: 433.62 | LogP: 3.26

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 177 DB Docking_panel_21

OHD_TB2021_102

ID 177

CC1(C)C=C(N2CCCC2)C=CN1CCCNc1cc[nH+]c2cc(Cl)ccc12

Formula: C23H30ClN4+

MW: 397.97 | LogP: 4.70

TPSA: 32.65

Patterns:

Proline-like ring

Detail

Select ID 219 DB Docking_panel_21

OSA_Lib_108

ID 219

O=C(CN1CCCC1)O[C@@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C30H39N2O2+

MW: 459.65 | LogP: 3.79

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 249 DB Docking_panel_21

OSA_Lib_4

ID 249

c1ccc([C@H]2C[C@]3([NH+]4CCCC4)CC[N@@H+](CCN4CCCC4)[C@H]2[C@@H](c2ccccc2)C3)cc1

Formula: C30H43N3+2

MW: 445.70 | LogP: 2.52

TPSA: 12.12

Patterns:

Proline-like ring

Detail

Select ID 259 DB Docking_panel_21

Z49597823

ID 259

Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1

Formula: C28H27ClN6O3S

MW: 563.08 | LogP: 5.00

TPSA: 108.69

Patterns:

Proline-like ring

Detail

Select ID 261 DB Docking_panel_21

OSA_Lib_83

ID 261

O=C(CCN1CCCC1)O[C@H]1C[C@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C31H41N2O2+

MW: 473.68 | LogP: 4.18

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 331 DB Docking_panel_21

OSA_Lib_47

ID 331

O=C(CCN1CCCC1)O[C@@H]1C[C@@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C32H43N2O2+

MW: 487.71 | LogP: 4.57

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 338 DB Docking_panel_21

OSA_Lib_314

ID 338

CC1(C)C=C(N2CCCC2)C=CN1CC(=O)N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([NH+]3CCCC3)(C[C@H]2c2ccccc2)C1

Formula: C37H49N4O+

MW: 565.83 | LogP: 4.81

TPSA: 31.23

Patterns:

Proline-like ring

Detail

Select ID 397 DB Docking_panel_21

OHD_Leishmania_134

ID 397

NC(=O)[C@H]1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3n2)cc1

Formula: C23H29N9O3

MW: 479.55 | LogP: -0.01

TPSA: 190.47

Patterns:

Proline-like ring

Detail

Select ID 480 DB Docking_panel_21

OSA_Lib_67

ID 480

Clc1ccc([C@H]2C[C@]3(N4CCCC4)CC[NH2+][C@H]2[C@@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+

MW: 485.31 | LogP: 6.13

TPSA: 19.85

Patterns:

Proline-like ring

Detail

Select ID 529 DB Docking_panel_21

OSA_Lib_239

ID 529

C[NH+](C)[C@]12C[C@@H]([NH2+]CN3CCCC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H39N3+2

MW: 405.63 | LogP: 2.24

TPSA: 24.29

Patterns:

Proline-like ring

Detail

Select ID 573 DB Docking_panel_21

OSA_Lib_242

ID 573

c1ccc([C@@H]2C[C@]3(N4CCCC4)CC[N@H+](CCC[NH+]4CCCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H47N3+2

MW: 473.75 | LogP: 3.30

TPSA: 12.12

Patterns:

Proline-like ring

Detail

Select ID 593 DB Docking_panel_21

OSA_Lib_240

ID 593

O=C(CN1CCCC1)N[C@H]1C[C@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C31H42N3O+

MW: 472.70 | LogP: 3.76

TPSA: 36.78

Patterns:

Proline-like ring

Detail

Select ID 603 DB Docking_panel_21

OSA_Lib_305

ID 603

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:

Proline-like ring

Detail

Select ID 626 DB Docking_panel_21

Z49605060

ID 626

O=S(=O)(c1cccc(/C(O)=N/N=C\c2ccc(O)c(O)c2)c1)N1CCCC1

Formula: C18H19N3O5S

MW: 389.43 | LogP: 2.22

TPSA: 122.79

Patterns:

Proline-like ring

Detail

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