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Regex Pattern / motif 111 results

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111 results for Pattern / motif query

Cards

Pattern / motif 111 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: aza_michael Aza-Michael acceptor

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:

Aza-Michael acceptor

Detail

Select ID 85 DB Docking_panel_21

Z57457889

ID 85

O=C1C=Cc2ccccc2/C1=C\N/N=C(\O)c1cc(-c2ccc3ccccc3c2)n[nH]1

Formula: C25H18N4O2

MW: 406.45 | LogP: 4.68

TPSA: 90.37

Patterns:

Aza-Michael acceptor

Detail

Select ID 89 DB Docking_panel_21

Z56789391

ID 89

O=C1C=C/C(=C(\O)N/N=C/c2sc3ccccc3c2O)C(O)=C1

Formula: C16H12N2O4S

MW: 328.35 | LogP: 2.88

TPSA: 102.15

Patterns:

Aza-Michael acceptor

Detail

Select ID 114 DB Docking_panel_21

Z49628521

ID 114

O=C1Nc2ccccc2/C1=N/N/C(O)=C1\C=c2ccccc2=CC1=O

Formula: C19H13N3O3

MW: 331.33 | LogP: 0.55

TPSA: 90.79

Patterns:

Aza-Michael acceptor

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:

Aza-Michael acceptor

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:

Aza-Michael acceptor

Detail

Select ID 293 DB Docking_panel_21

Z56762066

ID 293

O=S(=O)(c1ccccc1)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12

Formula: C23H18N2O2S

MW: 386.48 | LogP: 4.93

TPSA: 53.17

Patterns:

Aza-Michael acceptor

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:

Aza-Michael acceptor

Detail

Select ID 371 DB Docking_panel_21

OHD_TC1_12

ID 371

CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(O)C[C@@H](c3ccc(Br)cc3)C=C2N1

Formula: C30H27BrN2O3

MW: 543.46 | LogP: 6.47

TPSA: 71.45

Patterns:

Aza-Michael acceptor

Detail

Select ID 378 DB Docking_panel_21

Z31287542

ID 378

O=C(NN/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)[C@H]1COc2ccccc2O1

Formula: C25H18ClN3O5

MW: 475.89 | LogP: 3.33

TPSA: 96.97

Patterns:

Aza-Michael acceptor

Detail

Select ID 405 DB Docking_panel_21

Z31294274

ID 405

Cc1occc1C(=O)NN/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21

Formula: C22H16ClN3O4

MW: 421.84 | LogP: 3.70

TPSA: 91.65

Patterns:

Aza-Michael acceptor

Detail

Select ID 411 DB Docking_panel_21

ulfkktlib_903

ID 411

O=C(CNC(=O)c1ccccc1)N/C=C1N=C(C(=C/c2ccccc2)/N=C(\O)c2ccccc2)OC/1=O

Formula: C28H22N4O5

MW: 494.51 | LogP: 3.38

TPSA: 129.45

Patterns:

Aza-Michael acceptor

Detail

Select ID 435 DB Docking_panel_21

Z31287535

ID 435

CCOc1ccc(N2C(=O)/C(=C/NNC(=O)[C@H]3COc4ccccc4O3)c3ccccc3C2=O)cc1

Formula: C27H23N3O6

MW: 485.50 | LogP: 3.07

TPSA: 106.20

Patterns:

Aza-Michael acceptor

Detail

Select ID 436 DB Docking_panel_21

KB_chagas_113

ID 436

CC(C)N(C(=O)CN1C(=O)C(N)=C(O)N(c2ccccc2)c2ccccc21)c1ccccc1

Formula: C26H26N4O3

MW: 442.52 | LogP: 4.30

TPSA: 90.11

Patterns:

Aza-Michael acceptor

Detail

Select ID 494 DB Docking_panel_21

OHD_TB2019_1

ID 494

O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H](O)CO

Formula: C19H16BrN3O4

MW: 430.26 | LogP: 2.31

TPSA: 103.18

Patterns:

Aza-Michael acceptor

Detail

Select ID 513 DB Docking_panel_21

Z47741866

ID 513

COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(O)cc2)cc1

Formula: C19H19N3O3S

MW: 369.45 | LogP: 2.83

TPSA: 82.62

Patterns:

Aza-Michael acceptor

Detail

Select ID 640 DB Docking_panel_21

ulfkktlib_3721

ID 640

CN(C)/C=C1\C(=O)[C@@H](/C=N/CC/[NH+]=C\C2C(O)=C(C=[N+](C)C)c3ccccc32)c2ccccc21

Formula: C28H32N4O2+2

MW: 456.59 | LogP: 1.89

TPSA: 69.88

Patterns:

Aza-Michael acceptor

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:

Aza-Michael acceptor

Detail

Select ID 707 DB Docking_panel_21

Z56870716

ID 707

CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O

Formula: C23H22N4O4S

MW: 450.52 | LogP: 2.85

TPSA: 88.73

Patterns:

Aza-Michael acceptor

Detail

Select ID 714 DB Docking_panel_21

OHD_TC1_12

ID 714

CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(O)C[C@H](c3ccc(Br)cc3)C=C2N1

Formula: C30H27BrN2O3

MW: 543.46 | LogP: 6.47

TPSA: 71.45

Patterns:

Aza-Michael acceptor

Detail

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