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Regex Pattern / motif 260 results

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260 results for Pattern / motif query

Cards

Pattern / motif 260 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: ketone Ketone

Select ID 1 DB Docking_panel_21

Z53787229

ID 1

Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1

Formula: C18H15N3OS

MW: 321.41 | LogP: 4.33

TPSA: 61.54

Patterns:

Ketone

Detail

Select ID 11 DB Docking_panel_21

OHD_TbNat_17

ID 11

COc1cc(/C=C/C(=O)/C=C(O)\C=C\c2ccc(O)c(OC)c2)ccc1O

Formula: C21H20O6

MW: 368.39 | LogP: 3.85

TPSA: 96.22

Patterns:

Ketone

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:

Ketone

Detail

Select ID 56 DB Docking_panel_21

TC64

ID 56

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C#CCc1ccccc1

Formula: C29H36O2

MW: 416.61 | LogP: 5.74

TPSA: 37.30

Patterns:

Ketone

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:

Ketone

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:

Ketone

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:

Ketone

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:

Ketone

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:

Ketone

Detail

Select ID 117 DB Docking_panel_21

TC165

ID 117

COc1ccc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1

Formula: C30H38O3

MW: 446.63 | LogP: 5.86

TPSA: 46.53

Patterns:

Ketone

Detail

Select ID 125 DB Docking_panel_21

TC154

ID 125

C#Cc1cccc(C#CC(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1

Formula: C30H34O2

MW: 426.60 | LogP: 5.53

TPSA: 37.30

Patterns:

Ketone

Detail

Select ID 129 DB Docking_panel_21

Z19223273

ID 129

O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1

Formula: C21H15N3OS2

MW: 389.51 | LogP: 5.24

TPSA: 55.74

Patterns:

Ketone

Detail

Select ID 137 DB Docking_panel_21

Z104500108

ID 137

COc1cc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Formula: C21H20O6

MW: 368.39 | LogP: 3.85

TPSA: 96.22

Patterns:

Ketone

Detail

Select ID 151 DB Docking_panel_21

Z46041679

ID 151

COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O

Formula: C22H22O5

MW: 366.41 | LogP: 4.34

TPSA: 75.99

Patterns:

Ketone

Detail

Select ID 182 DB Docking_panel_21

Z26548007

ID 182

N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1

Formula: C26H16N2O2S

MW: 420.49 | LogP: 5.65

TPSA: 69.96

Patterns:

Ketone

Detail

Select ID 184 DB Docking_panel_21

OHD_TbNat_104

ID 184

CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H24O10

MW: 436.41 | LogP: -0.56

TPSA: 166.28

Patterns:

Ketone

Detail

Select ID 194 DB Docking_panel_21

Z25066100

ID 194

CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cc1

Formula: C25H26N2O4S

MW: 450.56 | LogP: 4.88

TPSA: 69.56

Patterns:

Ketone

Detail

Select ID 204 DB Docking_panel_21

KB_chagas_83

ID 204

Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)nc(O)n2Cc2cc[nH+]c(N)c2)c1

Formula: C21H22BrN4O3+

MW: 458.34 | LogP: 2.82

TPSA: 112.35

Patterns:

Ketone

Detail

Select ID 206 DB Docking_panel_21

OHD_TC1_138

ID 206

O=C(/C=C/c1ccc(OCCCCCOc2cccc3cccnc23)cc1)c1ccco1

Formula: C27H25NO4

MW: 427.50 | LogP: 6.35

TPSA: 61.56

Patterns:

Ketone

Detail

Select ID 211 DB Docking_panel_21

Z48204477

ID 211

Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccncc2)s/c1=C(/C#N)C(=O)c1c(C)[nH]c2ccccc12

Formula: C29H22N4O2S

MW: 490.59 | LogP: 4.09

TPSA: 91.54

Patterns:

Ketone

Detail

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