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Regex Pattern / motif 97 results

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97 results for Pattern / motif query

Cards

Pattern / motif 97 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: nitrile Nitrile

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:

Nitrile

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:

Nitrile

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:

Nitrile

Detail

Select ID 190 DB Docking_panel_21

KB_HAT_96

ID 190

N#Cc1cccc(Cc2cc(Nc3cc(C4CC4)n[nH]3)nc(N3CC[C@H]3C(N)=O)n2)c1

Formula: C22H22N8O

MW: 414.47 | LogP: 2.35

TPSA: 136.61

Patterns:

Nitrile

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:

Nitrile

Detail

Select ID 301 DB Docking_panel_21

Z275022622

ID 301

CC1(C)CC(=O)c2c(nc(SCC(=O)Nc3nsc(-c4ccccc4)n3)c(C#N)c2-c2ccccc2)C1

Formula: C28H23N5O2S2

MW: 525.66 | LogP: 6.02

TPSA: 108.63

Patterns:

Nitrile

Detail

Select ID 507 DB Docking_panel_21

Z56773052

ID 507

N#C/C(=C/c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1

Formula: C21H12ClN3O2S

MW: 405.87 | LogP: 5.56

TPSA: 78.77

Patterns:

Nitrile

Detail

Select ID 510 DB Docking_panel_21

KB_HAT_38

ID 510

N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(CN4CCC(O)CC4)c3)c2)cc1

Formula: C26H25N3O2

MW: 411.51 | LogP: 4.43

TPSA: 76.36

Patterns:

Nitrile

Detail

Select ID 588 DB Docking_panel_21

Z56772918

ID 588

N#C/C(=C\c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1

Formula: C21H12BrN3O2S

MW: 450.32 | LogP: 5.67

TPSA: 78.77

Patterns:

Nitrile

Detail

Select ID 595 DB Docking_panel_21

Z56903344

ID 595

N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1

Formula: C21H12N4O4S2

MW: 448.49 | LogP: 5.41

TPSA: 118.09

Patterns:

Nitrile

Detail

Select ID 634 DB Docking_panel_21

KB_Leish_182

ID 634

N#Cc1cccc(CNc2ccc(-c3cnn(CC4CC4)c(=O)c3C#N)cc2)c1

Formula: C23H19N5O

MW: 381.44 | LogP: 3.68

TPSA: 94.50

Patterns:

Nitrile

Detail

Select ID 659 DB Docking_panel_21

Z48204477

ID 659

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:

Nitrile

Detail

Select ID 697 DB Docking_panel_21

Z55524111

ID 697

COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1

Formula: C21H23N7O2

MW: 405.46 | LogP: 2.01

TPSA: 126.55

Patterns:

Nitrile

Detail

Select ID 702 DB Docking_panel_21

KB_Leish_41

ID 702

N#Cc1cc(-c2ccnc(Nc3cccc(C[NH+]4CCOCC4)c3)n2)ccc1NCC[NH3+]

Formula: C24H29N7O+2

MW: 431.54 | LogP: 0.83

TPSA: 114.94

Patterns:

Nitrile

Detail

Select ID 719 DB Docking_panel_21

OHD_TB2021_75

ID 719

N#Cc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1

Formula: C22H21N6+

MW: 369.45 | LogP: 2.86

TPSA: 86.90

Patterns:

Nitrile

Detail

Select ID 729 DB Docking_panel_21

KB_chagas_127

ID 729

Cc1cc(C)nc(N2CCC(N(Cc3cccnc3)C(=O)c3cccc(C#N)c3)CC2)n1

Formula: C25H26N6O

MW: 426.52 | LogP: 3.67

TPSA: 86.01

Patterns:

Nitrile

Detail

Select ID 778 DB Docking_panel_21

ulfkktlib_1156

ID 778

N#Cc1ccnn2c(C(=O)c3ccccc3)cnc12

Formula: C14H8N4O

MW: 248.25 | LogP: 1.83

TPSA: 71.05

Patterns:

Nitrile

Detail

Select ID 779 DB Docking_panel_21

Z21485324

ID 779

N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1

Formula: C15H10N4OS

MW: 294.34 | LogP: 3.30

TPSA: 75.60

Patterns:

Nitrile

Detail

Select ID 796 DB Docking_panel_21

Z44358584

ID 796

COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc(OC)c1O

Formula: C20H16N2O4

MW: 348.36 | LogP: 3.68

TPSA: 95.34

Patterns:

Nitrile

Detail

Select ID 871 DB Docking_panel_21

Z21488718

ID 871

N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1

Formula: C15H10N4OS

MW: 294.34 | LogP: 3.30

TPSA: 75.60

Patterns:

Nitrile

Detail

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