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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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100 results for Pattern / motif query

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Pattern / motif 100 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: acrylamide Acrylamide

Select ID 54 DB Docking_panel_21

Z46089428

ID 54

C[C@H](NC(=O)/C(C#N)=C\c1cccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1

Formula: C30H26N4O2

MW: 474.56 | LogP: 5.26

TPSA: 105.78

Patterns:

Acrylamide

Detail

Select ID 71 DB Docking_panel_21

MK2

ID 71

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C25H30N2O6

MW: 454.52 | LogP: 2.76

TPSA: 128.12

Patterns:

Acrylamide

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:

Acrylamide

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:

Acrylamide

Detail

Select ID 314 DB Docking_panel_21

Z16284068

ID 314

CCOc1cc(/C=C2/N=C(S[C@@H](C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O

Formula: C22H21F2N3O5S

MW: 477.49 | LogP: 3.74

TPSA: 114.45

Patterns:

Acrylamide

Detail

Select ID 323 DB Docking_panel_21

MK3

ID 323

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH2+]CCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C27H36N3O6+

MW: 498.60 | LogP: 1.32

TPSA: 144.73

Patterns:

Acrylamide

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:

Acrylamide

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:

Acrylamide

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:

Acrylamide

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:

Acrylamide

Detail

Select ID 544 DB Docking_panel_21

Z45925616

ID 544

O=C(Nc1ccc(Cl)cc1)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1

Formula: C22H15ClN2O2S

MW: 406.89 | LogP: 5.83

TPSA: 62.22

Patterns:

Acrylamide

Detail

Select ID 629 DB Docking_panel_21

Z27116094

ID 629

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:

Acrylamide

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:

Acrylamide

Detail

Select ID 745 DB Docking_panel_21

Z31287542

ID 745

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:

Acrylamide

Detail

Select ID 830 DB Docking_panel_21

KB_chagas_185

ID 830

CN(Cc1nc2ccccc2s1)C(=O)/C=C\c1cc2ccccc2o1

Formula: C20H16N2O2S

MW: 348.43 | LogP: 4.71

TPSA: 46.34

Patterns:

Acrylamide

Detail

Select ID 921 DB Docking_panel_21

Z27739534

ID 921

O=C(/C=C/c1cccc(F)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

Formula: C19H15FN4O3S

MW: 398.42 | LogP: 3.07

TPSA: 101.05

Patterns:

Acrylamide

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:

Acrylamide

Detail

Select ID 961 DB Docking_panel_21

Z27708919

ID 961

COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1

Formula: C16H15N3O3

MW: 297.31 | LogP: 1.56

TPSA: 80.32

Patterns:

Acrylamide

Detail

Select ID 974 DB Docking_panel_21

Z27652139

ID 974

COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)C2=O)cc1

Formula: C21H22N2O4S

MW: 398.48 | LogP: 3.06

TPSA: 75.71

Patterns:

Acrylamide

Detail

Select ID 1100 DB Docking_panel_21

Z56838410

ID 1100

O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1

Formula: C18H16N2O3S3

MW: 404.54 | LogP: 4.07

TPSA: 69.64

Patterns:

Acrylamide

Detail

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