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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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429 results for Pattern / motif query
Pattern / motif 429 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: primary_amine Primary amine
ID 14 DB Docking_panel_21
2D structure

NMT-TY0945

ID 14

CCCSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C13H17N5O3S2

MW: 355.45 | LogP: 1.24

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 16 DB Docking_panel_21
2D structure

NMT-TY0941

ID 16

CC(C)CCSc1nc(N)c(NS(=O)(=O)c2cccc(N)c2)c(O)n1

Formula: C15H21N5O3S2

MW: 383.50 | LogP: 2.29

TPSA: 144.22

Patterns:

Primary amine
Detail
ID 22 DB Docking_panel_21
2D structure

OHD_TB2022_45

ID 22

COc1cccc(CNC(=O)c2ccc3nc(N)nc(N)c3c2)c1

Formula: C17H17N5O2

MW: 323.36 | LogP: 1.73

TPSA: 116.15

Patterns:

Primary amine
Detail
ID 28 DB Docking_panel_21
2D structure

KB_chagas_164

ID 28

CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1

Formula: C16H15N7S

MW: 337.41 | LogP: 2.44

TPSA: 106.84

Patterns:

Primary amine
Detail
ID 40 DB Docking_panel_21
2D structure

OHD_Babesia_62

ID 40

COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1

Formula: C17H18ClN5O2

MW: 359.82 | LogP: 3.08

TPSA: 108.31

Patterns:

Primary amine
Detail
ID 41 DB Docking_panel_21
2D structure

NMT-TY0940

ID 41

CCCCSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C14H19N5O3S2

MW: 369.47 | LogP: 1.63

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 63 DB Docking_panel_21
2D structure

Z1020850360

ID 63

CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21

Formula: C21H23N5OS

MW: 393.52 | LogP: 4.35

TPSA: 85.83

Patterns:

Primary amine
Detail
ID 81 DB Docking_panel_21
2D structure

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:

Primary amine
Detail
ID 92 DB Docking_panel_21
2D structure

NMT-TY0626

ID 92

CC[C@H](C)Sc1nc(N)c(NS(=O)(=O)c2ccc(N)cc2)c(=O)[nH]1

Formula: C14H19N5O3S2

MW: 369.47 | LogP: 1.63

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 94 DB Docking_panel_21
2D structure

NMT-TY0921

ID 94

CCCSc1nc(=O)c(NS(=O)(=O)c2ccccc2N)c(N)[nH]1

Formula: C13H17N5O3S2

MW: 355.45 | LogP: 1.24

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 95 DB Docking_panel_21
2D structure

TC551

ID 95

NC(=O)c1cncc(C(=O)NCc2c[nH]c3[nH+]c(NC4CC4)ccc23)n1

Formula: C17H18N7O2+

MW: 352.38 | LogP: 0.38

TPSA: 139.93

Patterns:

Primary amine
Detail
ID 109 DB Docking_panel_21
2D structure

KB_Leish_36

ID 109

C[C@@H](c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)[nH+]c(N)nc2n1

Formula: C19H24N7+

MW: 350.45 | LogP: 2.08

TPSA: 108.09

Patterns:

Primary amine
Detail
ID 110 DB Docking_panel_21
2D structure

Z31238035

ID 110

Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1

Formula: C17H18N4OS2

MW: 358.49 | LogP: 3.43

TPSA: 72.11

Patterns:

Primary amine
Detail
ID 112 DB Docking_panel_21
2D structure

OSA_Lib_301

ID 112

C[N@@H+](Cc1ccc(N)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H34N3+

MW: 412.60 | LogP: 3.60

TPSA: 42.49

Patterns:

Primary amine
Detail
ID 113 DB Docking_panel_21
2D structure

OHD_MV-41

ID 113

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

Formula: C20H25N6O+

MW: 365.46 | LogP: 0.22

TPSA: 102.71

Patterns:

Primary amine
Detail
ID 119 DB Docking_panel_21
2D structure

Z56908735

ID 119

Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1

Formula: C23H18ClN5S

MW: 431.95 | LogP: 5.94

TPSA: 72.52

Patterns:

Primary amine
Detail
ID 122 DB Docking_panel_21
2D structure

NMT-TY0655

ID 122

[H]/N=c1\[nH]c(SCCCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccc(N)cc1

Formula: C19H21N5O3S2

MW: 431.54 | LogP: 2.70

TPSA: 144.95

Patterns:

Primary amine
Detail
ID 132 DB Docking_panel_21
2D structure

NMT-TY0623

ID 132

Nc1ccc(S(=O)(=O)Nc2c(N)nc(SC/C=C/c3ccccc3)[nH]c2=O)cc1

Formula: C19H19N5O3S2

MW: 429.53 | LogP: 2.54

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 138 DB Docking_panel_21
2D structure

MK178

ID 138

NC(=S)c1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H21N7OS

MW: 383.48 | LogP: 1.19

TPSA: 96.19

Patterns:

Primary amine
Detail
ID 149 DB Docking_panel_21
2D structure

NMT-TY0622

ID 149

Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SC3CCCC3)nc2=O)cc1

Formula: C15H19N5O3S2

MW: 381.48 | LogP: 1.77

TPSA: 143.96

Patterns:

Primary amine
Detail
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