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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 58 results

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58 results for Pattern / motif query

Cards

Pattern / motif 58 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: biphenyl Biphenyl

Select ID 99 DB Docking_panel_21

CKP-41

ID 99

COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1

Formula: C30H26ClN2O+

MW: 466.00 | LogP: 7.02

TPSA: 18.04

Patterns:

Biphenyl

Detail

Select ID 133 DB Docking_panel_21

TC343

ID 133

Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C28H30N4O4

MW: 486.57 | LogP: 4.95

TPSA: 112.66

Patterns:

Biphenyl

Detail

Select ID 195 DB Docking_panel_21

Z49835124

ID 195

O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl

Formula: C24H19ClN4O2S

MW: 462.96 | LogP: 5.74

TPSA: 75.61

Patterns:

Biphenyl

Detail

Select ID 268 DB Docking_panel_21

KB_chagas_165

ID 268

NC(=O)c1ccc(-c2cccc(OCC[N@H+]3CC[N@@H+](C4CCCCC4)CC3)c2)cc1

Formula: C25H35N3O2+2

MW: 409.57 | LogP: 0.95

TPSA: 61.20

Patterns:

Biphenyl

Detail

Select ID 274 DB Docking_panel_21

Z56768366

ID 274

O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(Cl)cc1

Formula: C22H16ClNO4S

MW: 425.89 | LogP: 5.37

TPSA: 86.63

Patterns:

Biphenyl

Detail

Select ID 345 DB Docking_panel_21

OHD_Leishmania_380

ID 345

O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12

Formula: C30H18O10

MW: 538.46 | LogP: 5.13

TPSA: 181.80

Patterns:

Biphenyl

Detail

Select ID 388 DB Docking_panel_21

TC430

ID 388

Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2Cc1ccccc1

Formula: C35H36N4O4

MW: 576.70 | LogP: 6.54

TPSA: 103.87

Patterns:

Biphenyl

Detail

Select ID 417 DB Docking_panel_21

OSA_Lib_370

ID 417

O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[C@@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C37H41N2O2S+

MW: 577.81 | LogP: 6.29

TPSA: 41.82

Patterns:

Biphenyl

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:

Biphenyl

Detail

Select ID 1140 DB Docking_panel_21

OHD_TB2021_39

ID 1140

O[C@@H]1CNCc2ccc(OCc3ccc(-c4ccccc4)cc3)cc21

Formula: C22H21NO2

MW: 331.42 | LogP: 4.07

TPSA: 41.49

Patterns:

Biphenyl

Detail

Select ID 1200 DB Docking_panel_21

OHD_TB2021_37

ID 1200

C[N@@H+]1Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc2[C@@H](O)C1

Formula: C23H23ClNO2+

MW: 380.90 | LogP: 3.65

TPSA: 33.90

Patterns:

Biphenyl

Detail

Select ID 1321 DB Docking_panel_21

CKP-28

ID 1321

Nc1cccc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Formula: C20H17N3

MW: 299.38 | LogP: 4.33

TPSA: 43.84

Patterns:

Biphenyl

Detail

Select ID 1401 DB Docking_panel_21

OHD_TB2021_39

ID 1401

O[C@H]1CNCc2ccc(OCc3ccc(-c4ccccc4)cc3)cc21

Formula: C22H21NO2

MW: 331.42 | LogP: 4.07

TPSA: 41.49

Patterns:

Biphenyl

Detail

Select ID 1492 DB Docking_panel_21

TC342

ID 1492

Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@@](C)(COCc1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C30H34N4O5

MW: 530.63 | LogP: 5.01

TPSA: 121.89

Patterns:

Biphenyl

Detail

Select ID 1498 DB Docking_panel_21

ulfkktlib_1162

ID 1498

[NH3+][C@@H](Cc1ccccc1)c1ccnn1-c1ccc(-c2ccccc2)cc1

Formula: C23H22N3+

MW: 340.45 | LogP: 4.07

TPSA: 45.46

Patterns:

Biphenyl

Detail

Select ID 1506 DB Docking_panel_21

Z49835124

ID 1506

O=C(COc1ccccc1-c1ccccc1)N/N=C\c1sc(Nc2ccccc2)nc1Cl

Formula: C24H19ClN4O2S

MW: 462.96 | LogP: 5.74

TPSA: 75.61

Patterns:

Biphenyl

Detail

Select ID 1549 DB Docking_panel_21

CKP-28

ID 1549

Nc1cccc2c1[nH+]cn2Cc1ccc(-c2ccccc2)cc1

Formula: C20H18N3+

MW: 300.38 | LogP: 3.75

TPSA: 45.09

Patterns:

Biphenyl

Detail

Select ID 1573 DB Docking_panel_21

Z19456538

ID 1573

c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1

Formula: C22H16N2O3S

MW: 388.45 | LogP: 5.42

TPSA: 57.38

Patterns:

Biphenyl

Detail

Select ID 1607 DB Docking_panel_21

Z49834831

ID 1607

C/C(=N/NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1

Formula: C21H19N3O2

MW: 345.40 | LogP: 3.67

TPSA: 63.58

Patterns:

Biphenyl

Detail

Select ID 1672 DB Docking_panel_21

Z1551967334

ID 1672

CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Formula: C33H31N4O2+

MW: 515.64 | LogP: 6.68

TPSA: 74.19

Patterns:

Biphenyl

Detail

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