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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Compounds 3586 Samples 0

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Regex Pattern / motif 1524 results

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1524 results for Pattern / motif query

Cards

Pattern / motif 1524 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: secondary_amine Secondary amine

Select ID 7 DB Docking_panel_21

KB_Leish_101

ID 7

Cc1ccc(Nc2nc([C@H]3CCC[N@@H+]3Cc3cc[nH]n3)cs2)nc1

Formula: C17H21N6S+

MW: 341.46 | LogP: 2.23

TPSA: 70.93

Patterns:

Secondary amine

Detail

Select ID 9 DB Docking_panel_21

Z82167273

ID 9

O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCCC1

Formula: C18H19N3O2S

MW: 341.44 | LogP: 3.92

TPSA: 68.02

Patterns:

Secondary amine

Detail

Select ID 10 DB Docking_panel_21

OHD_ACDS_37

ID 10

Brc1ccc2c(C(CNCc3ccco3)c3c[nH]c4cc(Br)ccc34)c[nH]c2c1

Formula: C23H19Br2N3O

MW: 513.23 | LogP: 6.69

TPSA: 56.75

Patterns:

Secondary amine

Detail

Select ID 22 DB Docking_panel_21

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:

Secondary amine

Detail

Select ID 24 DB Docking_panel_21

Z1521553711

ID 24

Oc1ccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1

Formula: C16H16ClNO3

MW: 305.76 | LogP: 2.73

TPSA: 72.72

Patterns:

Secondary amine

Detail

Select ID 26 DB Docking_panel_21

Z56784490

ID 26

O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Cl)cc1)c1cccs1

Formula: C23H19ClN4O2S

MW: 450.95 | LogP: 4.37

TPSA: 86.35

Patterns:

Secondary amine

Detail

Select ID 30 DB Docking_panel_21

Z26404236

ID 30

Cc1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1

Formula: C19H17N3OS2

MW: 367.50 | LogP: 5.18

TPSA: 54.88

Patterns:

Secondary amine

Detail

Select ID 33 DB Docking_panel_21

Z25378902

ID 33

CCc1ccc(Nc2nnc(S[C@@H]3CCOC3=O)s2)cc1

Formula: C14H15N3O2S2

MW: 321.43 | LogP: 3.25

TPSA: 64.11

Patterns:

Secondary amine

Detail

Select ID 37 DB Docking_panel_21

Z56784505

ID 37

O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Br)cc1)c1cccs1

Formula: C23H19BrN4O2S

MW: 495.40 | LogP: 4.48

TPSA: 86.35

Patterns:

Secondary amine

Detail

Select ID 39 DB Docking_panel_21

Z56175908

ID 39

Cc1cc(N[C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1

Formula: C20H16ClN3O2

MW: 365.82 | LogP: 5.09

TPSA: 71.18

Patterns:

Secondary amine

Detail

Select ID 40 DB Docking_panel_21

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:

Secondary amine

Detail

Select ID 42 DB Docking_panel_21

OHD_ACDS_39

ID 42

CC(C)C(=O)NCC(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12

Formula: C22H21Br2N3O

MW: 503.24 | LogP: 6.08

TPSA: 60.68

Patterns:

Secondary amine

Detail

Select ID 44 DB Docking_panel_21

Z82167147

ID 44

Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1

Formula: C19H15N3O2S

MW: 349.42 | LogP: 4.42

TPSA: 68.02

Patterns:

Secondary amine

Detail

Select ID 49 DB Docking_panel_21

OHD_ACDS_32

ID 49

CC(C)CNCC(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12

Formula: C22H23Br2N3

MW: 489.26 | LogP: 6.55

TPSA: 43.61

Patterns:

Secondary amine

Detail

Select ID 50 DB Docking_panel_21

OSA_Lib_272

ID 50

C[NH+]1CCN(CC[N@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2

MW: 434.67 | LogP: 0.65

TPSA: 24.15

Patterns:

Secondary amine

Detail

Select ID 51 DB Docking_panel_21

Z278071350

ID 51

O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1

Formula: C21H16F2N4O2S

MW: 426.45 | LogP: 3.82

TPSA: 87.74

Patterns:

Secondary amine

Detail

Select ID 52 DB Docking_panel_21

OHD_MAC_45

ID 52

Brc1cccc(/C=N/Nc2ncnc3c(Nc4cccnc4)ncnc23)c1

Formula: C18H13BrN8

MW: 421.26 | LogP: 3.77

TPSA: 100.87

Patterns:

Secondary amine

Detail

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:

Secondary amine

Detail

Select ID 55 DB Docking_panel_21

Z169788636

ID 55

O=C(CCc1nc(=O)c2ccccc2[nH]1)N[C@H]1CCc2ccccc21

Formula: C20H19N3O2

MW: 333.39 | LogP: 2.66

TPSA: 74.85

Patterns:

Secondary amine

Detail

Select ID 61 DB Docking_panel_21

Z28978240

ID 61

O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S

MW: 443.92 | LogP: 2.50

TPSA: 108.05

Patterns:

Secondary amine

Detail

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