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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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23 results for Pattern / motif query
Pattern / motif 23 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: isoquinoline Isoquinoline
ID 80 DB Docking_panel_21
2D structure

OHD_Leishmania_435

ID 80

O=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccccc2c2ccccc12

Formula: C25H21N3O

MW: 379.46 | LogP: 5.83

TPSA: 57.78

Patterns:

Isoquinoline
Detail
ID 258 DB Docking_panel_21
2D structure

KB_HAT_86

ID 258

CC(C)S(=O)(=O)c1ccc(-c2c[nH+]c(N)c3cc(-c4ccnc(N)n4)ccc23)cc1

Formula: C22H22N5O2S+

MW: 420.52 | LogP: 3.12

TPSA: 126.10

Patterns:

Isoquinoline
Detail
ID 744 DB Docking_panel_21
2D structure

Z31277949

ID 744

COc1ccc(C[n+]2c(O)c(/C=[NH+]/NC(=O)c3cccnc3)c3ccccc3c2O)cc1

Formula: C24H22N4O4+2

MW: 430.46 | LogP: 0.83

TPSA: 109.53

Patterns:

Isoquinoline
Detail
ID 748 DB Docking_panel_21
2D structure

OHD_Leishmania_141

ID 748

CCCn1c2ccccc2c2c3c4ccccc4c(=O)n(CCc4cccc5ccccc45)c3ccc21

Formula: C34H28N2O

MW: 480.61 | LogP: 8.07

TPSA: 26.93

Patterns:

Isoquinoline
Detail
ID 1149 DB Docking_panel_21
2D structure

Z409676128

ID 1149

O=C(NCCc1ccccc1)Nc1cccc2c[nH+]ccc12

Formula: C18H18N3O+

MW: 292.36 | LogP: 3.02

TPSA: 55.27

Patterns:

Isoquinoline
Detail
ID 1213 DB Docking_panel_21
2D structure

Z56175919

ID 1213

O=C(O[C@@H](c1ccccc1)c1nccc2ccccc12)c1ccccc1

Formula: C23H17NO2

MW: 339.39 | LogP: 5.18

TPSA: 39.19

Patterns:

Isoquinoline
Detail
ID 1253 DB Docking_panel_21
2D structure

ulfkktlib_2878

ID 1253

NNC(=O)[C@H](NC(=O)c1ccccc1)c1[nH+]ccc2ccccc12

Formula: C18H17N4O2+

MW: 321.36 | LogP: 1.11

TPSA: 98.36

Patterns:

Isoquinoline
Detail
ID 1539 DB Docking_panel_21
2D structure

Z165051308

ID 1539

Oc1nc(O)c2ccccc2c1/C=[NH+]/c1ccccc1N1CCCCC1

Formula: C21H22N3O2+

MW: 348.43 | LogP: 2.47

TPSA: 70.56

Patterns:

Isoquinoline
Detail
ID 1545 DB Docking_panel_21
2D structure

Z45800144

ID 1545

S=C(NCCc1ccccc1)Nc1cccc2cnccc12

Formula: C18H17N3S

MW: 307.42 | LogP: 3.76

TPSA: 36.95

Patterns:

Isoquinoline
Detail
ID 1560 DB Docking_panel_21
2D structure

OHD_TB2021_30

ID 1560

NC(=[NH2+])Nc1ccc2nc(-c3cccc4cnccc34)[nH]c2c1

Formula: C17H15N6+

MW: 303.35 | LogP: 1.26

TPSA: 105.21

Patterns:

Isoquinoline
Detail
ID 1775 DB Docking_panel_21
2D structure

ulfkktlib_976

ID 1775

Cc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H16NS+

MW: 302.42 | LogP: 5.36

TPSA: 14.14

Patterns:

Isoquinoline
Detail
ID 1780 DB Docking_panel_21
2D structure

ulfkktlib_978

ID 1780

COc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H16NOS+

MW: 318.42 | LogP: 5.06

TPSA: 23.37

Patterns:

Isoquinoline
Detail
ID 1787 DB Docking_panel_21
2D structure

ulfkktlib_983

ID 1787

N#Cc1ccc(-c2ccoc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2O+

MW: 297.34 | LogP: 4.45

TPSA: 51.07

Patterns:

Isoquinoline
Detail
ID 1797 DB Docking_panel_21
2D structure

ulfkktlib_971

ID 1797

CC(=O)c1ccc(-c2ccoc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C21H16NO2+

MW: 314.36 | LogP: 4.78

TPSA: 44.35

Patterns:

Isoquinoline
Detail
ID 1819 DB Docking_panel_21
2D structure

ulfkktlib_973

ID 1819

CC(=O)c1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C21H16NOS+

MW: 330.43 | LogP: 5.25

TPSA: 31.21

Patterns:

Isoquinoline
Detail
ID 1822 DB Docking_panel_21
2D structure

ulfkktlib_974

ID 1822

FC(F)(F)c1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13F3NS+

MW: 356.39 | LogP: 6.07

TPSA: 14.14

Patterns:

Isoquinoline
Detail
ID 1826 DB Docking_panel_21
2D structure

ulfkktlib_977

ID 1826

C[NH+](C)c1ccc(-c2ccsc2-c2cc3ccccc3cn2)cc1

Formula: C21H19N2S+

MW: 331.46 | LogP: 4.41

TPSA: 17.33

Patterns:

Isoquinoline
Detail
ID 1852 DB Docking_panel_21
2D structure

KB_chagas_26

ID 1852

CS(=O)(=O)N[C@H]1CC[C@@H](Oc2cc3c[nH+]ccc3cc2-c2ccsc2)CC1

Formula: C20H23N2O3S2+

MW: 403.55 | LogP: 3.62

TPSA: 69.54

Patterns:

Isoquinoline
Detail
ID 2434 DB Docking_panel_21
2D structure

Z45800144

ID 2434

S=C(NCCc1ccccc1)Nc1cccc2c[nH+]ccc12

Formula: C18H18N3S+

MW: 308.43 | LogP: 3.18

TPSA: 38.20

Patterns:

Isoquinoline
Detail
ID 2458 DB Docking_panel_21
2D structure

Z409676128

ID 2458

O=C(NCCc1ccccc1)Nc1cccc2cnccc12

Formula: C18H17N3O

MW: 291.35 | LogP: 3.60

TPSA: 54.02

Patterns:

Isoquinoline
Detail
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