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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 86 results

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86 results for Pattern / motif query

Cards

Pattern / motif 86 results DB fairmol

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Query interpretation

Pattern registry Vnos: biphenyl Biphenyl

Select ID 60 DB fairmol

ulfkktlib_1162

ID 60

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

Formula: C23H22N3+

MW: 340.45 | LogP: 4.07

TPSA: 45.46

Patterns:

Biphenyl

Detail

Select ID 119 DB fairmol

Z220539038

ID 119

O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2[nH]c3ccccc3[nH+]2)CC1

Formula: C25H24N3O+

MW: 382.49 | LogP: 4.67

TPSA: 50.24

Patterns:

Biphenyl

Detail

Select ID 121 DB fairmol

CKP-41

ID 121

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 194 DB fairmol

Z56768366

ID 194

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 198 DB fairmol

KB_HAT_38

ID 198

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 213 DB fairmol

Z56940509

ID 213

O=C1Nc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)c3cccc1c23

Formula: C23H16N2O3S

MW: 400.46 | LogP: 4.87

TPSA: 75.27

Patterns:

Biphenyl

Detail

Select ID 244 DB fairmol

OHD_TC1_235

ID 244

COc1ccc(C2=NN([C@H]3CC[N@@H+](C(C)C)CC3)C(=O)C2(C)C)cc1-c1cccc(C#N)c1

Formula: C27H33N4O2+

MW: 445.59 | LogP: 3.26

TPSA: 70.13

Patterns:

Biphenyl

Detail

Select ID 277 DB fairmol

OHD_Leishmania_205

ID 277

COc1cc(OC)c(C(=O)/C=C/c2cccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)c(OC)c1

Formula: C30H27NO6S

MW: 529.61 | LogP: 6.08

TPSA: 90.93

Patterns:

Biphenyl

Detail

Select ID 285 DB fairmol

Z237995644

ID 285

N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1

Formula: C23H15N3O3S

MW: 413.46 | LogP: 5.30

TPSA: 81.17

Patterns:

Biphenyl

Detail

Select ID 315 DB fairmol

Z27728832

ID 315

O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1

Formula: C19H15N3O2

MW: 317.35 | LogP: 2.82

TPSA: 71.09

Patterns:

Biphenyl

Detail

Select ID 353 DB fairmol

OSA_Lib_370

ID 353

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 385 DB fairmol

OHD_TB2021_37

ID 385

CN1Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc2[C@@H](O)C1

Formula: C23H22ClNO2

MW: 379.89 | LogP: 5.06

TPSA: 32.70

Patterns:

Biphenyl

Detail

Select ID 402 DB fairmol

KB_chagas_115

ID 402

Cc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1

Formula: C27H32N4O2

MW: 444.58 | LogP: 3.74

TPSA: 71.69

Patterns:

Biphenyl

Detail

Select ID 498 DB fairmol

TC430

ID 498

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 565 DB fairmol

OHD_TB2021_63

ID 565

NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])Nc3ccc(-c4ccccc4)cc3)cc2)cc1

Formula: C31H34N4O2+2

MW: 494.64 | LogP: 3.06

TPSA: 107.69

Patterns:

Biphenyl

Detail

Select ID 639 DB fairmol

OHD_Leishmania_380

ID 639

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 656 DB fairmol

TC342

ID 656

Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@](C)(COCc1cn(CCc3ccc(O)c(O)c3)nn1)C[NH2+]2

Formula: C30H35N4O5+

MW: 531.63 | LogP: 3.79

TPSA: 126.47

Patterns:

Biphenyl

Detail

Select ID 658 DB fairmol

OHD_Leishmania_370

ID 658

O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c21

Formula: C30H20O10

MW: 540.48 | LogP: 5.07

TPSA: 177.89

Patterns:

Biphenyl

Detail

Select ID 878 DB fairmol

KB_chagas_165

ID 878

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 953 DB fairmol

OHD_Schistosoma_129

ID 953

CCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc4ncsc4c2)C[C@H](C)N3C(C)=O)cc1

Formula: C28H27N3O3S

MW: 485.61 | LogP: 6.44

TPSA: 71.53

Patterns:

Biphenyl

Detail

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