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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 108 results

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108 results for Pattern / motif query

Cards

Pattern / motif 108 results DB fairmol

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Query interpretation

Pattern registry Vnos: piperidine Piperidine

Select ID 37 DB fairmol

OHD_Leishmania_3

ID 37

Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+

MW: 408.59 | LogP: 3.65

TPSA: 59.56

Patterns:

Piperidine

Detail

Select ID 59 DB fairmol

KB_Leish_189

ID 59

COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1

Formula: C24H28FN4O3S+

MW: 471.58 | LogP: 1.32

TPSA: 88.78

Patterns:

Piperidine

Detail

Select ID 86 DB fairmol

OHD_MV-37

ID 86

NC1=NC(=[NH2+])N(c2ccc(Cl)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H25ClN6+2

MW: 384.92 | LogP: -0.25

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 87 DB fairmol

OSA_Lib_280

ID 87

C[N@H+](CCC[NH+]1CCCCC1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H43N3+2

MW: 433.68 | LogP: 2.28

TPSA: 20.91

Patterns:

Piperidine

Detail

Select ID 88 DB fairmol

OHD_MV-42

ID 88

Cc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6+2

MW: 364.50 | LogP: -0.59

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 139 DB fairmol

OHD_TC1_128

ID 139

O=C(NCC[C@H]1CC[N@@H+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1

Formula: C25H30N5O3+

MW: 448.55 | LogP: 2.81

TPSA: 92.71

Patterns:

Piperidine

Detail

Select ID 193 DB fairmol

KB_chagas_52

ID 193

COc1ccc2nccc([C@H](O)C[N@@H+]3CC[C@H](NC(=O)c4ccc(Br)cc4)[C@@H](O)C3)c2n1

Formula: C23H26BrN4O4+

MW: 502.39 | LogP: 0.88

TPSA: 109.01

Patterns:

Piperidine

Detail

Select ID 257 DB fairmol

OHD_MV-36

ID 257

NC1=NC(=[NH2+])N(c2ccccc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H26N6+2

MW: 350.47 | LogP: -0.90

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 273 DB fairmol

KB_HAT_172

ID 273

O=C(N[C@H]1CC[N@H+]([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1

Formula: C24H28F2N3O3S+

MW: 476.57 | LogP: 1.81

TPSA: 79.71

Patterns:

Piperidine

Detail

Select ID 327 DB fairmol

OHD_MV-41

ID 327

NC1=NC(=[NH2+])N(c2ccc(O)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H26N6O+2

MW: 366.47 | LogP: -1.19

TPSA: 103.91

Patterns:

Piperidine

Detail

Select ID 351 DB fairmol

OHD_MV-43

ID 351

COc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6O+2

MW: 380.50 | LogP: -0.89

TPSA: 92.91

Patterns:

Piperidine

Detail

Select ID 358 DB fairmol

KB_chagas_56

ID 358

CC(C)(C)c1ccc(N[C@]2(C(N)=O)CC[N@H+](Cc3ccccc3)CC2)cc1

Formula: C23H32N3O+

MW: 366.53 | LogP: 2.50

TPSA: 59.56

Patterns:

Piperidine

Detail

Select ID 368 DB fairmol

OHD_MV-39

ID 368

NC1=NC(=[NH2+])N(c2ccc(Br)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H25BrN6+2

MW: 429.37 | LogP: -0.14

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 424 DB fairmol

OHD_MV-44

ID 424

NC1=NC(=[NH2+])N(c2ccc(F)cc2)[C@]2(CC[N@H+](Cc3ccccc3)CC2)N1

Formula: C20H25FN6+2

MW: 368.46 | LogP: -0.76

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 492 DB fairmol

OHD_MV-38

ID 492

NC1=NC(=[NH2+])N(c2ccc(F)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H25FN6+2

MW: 368.46 | LogP: -0.76

TPSA: 83.68

Patterns:

Piperidine

Detail

Select ID 546 DB fairmol

OHD_MV-40

ID 546

NC1=NC(=[NH2+])N(c2ccc(C(=O)O)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C21H26N6O2+2

MW: 394.48 | LogP: -1.20

TPSA: 120.98

Patterns:

Piperidine

Detail

Select ID 750 DB fairmol

KB_Leish_46

ID 750

O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H27Cl2N2O4+

MW: 478.40 | LogP: 3.61

TPSA: 72.23

Patterns:

Piperidine

Detail

Select ID 967 DB fairmol

KB_Leish_75

ID 967

COc1cnc2ccc(=O)n(CC[N@H+]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CC3)c2c1

Formula: C25H29F2N4O2+

MW: 455.53 | LogP: 2.03

TPSA: 60.59

Patterns:

Piperidine

Detail

Select ID 984 DB fairmol

KB_HAT_191

ID 984

COc1ccc2nccc(NC(=O)[C@]3(OC)CC[N@H+](C[C@@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1

Formula: C26H31N4O6+

MW: 495.56 | LogP: 1.15

TPSA: 116.47

Patterns:

Piperidine

Detail

Select ID 1027 DB fairmol

OSA_Lib_51

ID 1027

CN1CC[NH+](CC(=O)N[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2

MW: 502.75 | LogP: 1.49

TPSA: 41.22

Patterns:

Piperidine

Detail

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