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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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40 results for Pattern / motif query
Pattern / motif 40 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: vinyl Vinyl
ID 8 DB Docking_panel_21
2D structure

Z56900576

ID 8

C=CC/[NH+]=c1/scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H16N3O4S+

MW: 358.40 | LogP: 0.98

TPSA: 105.09

Patterns:

Vinyl
Detail
ID 103 DB Docking_panel_21
2D structure

Z1213669189

ID 103

C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(OCC)c1

Formula: C24H25N3O3

MW: 403.48 | LogP: 4.53

TPSA: 78.45

Patterns:

Vinyl
Detail
ID 136 DB Docking_panel_21
2D structure

Z24181579

ID 136

C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1

Formula: C23H22N4O5S

MW: 466.52 | LogP: 3.11

TPSA: 96.73

Patterns:

Vinyl
Detail
ID 305 DB Docking_panel_21
2D structure

OHD_ACDS_72

ID 305

C=CCc1cc(Cn2cc(C(=O)Nc3ccc(Cl)cc3C(N)=O)nn2)c(O)c(OC)c1

Formula: C21H20ClN5O4

MW: 441.88 | LogP: 2.77

TPSA: 132.36

Patterns:

Vinyl
Detail
ID 367 DB Docking_panel_21
2D structure

OHD_TbNat_97

ID 367

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Formula: C39H54O6

MW: 618.86 | LogP: 8.03

TPSA: 104.06

Patterns:

Vinyl
Detail
ID 501 DB Docking_panel_21
2D structure

NMT-TY0607

ID 501

C=CCSc1nc(N)c(NS(=O)(=O)c2ccc(N)cc2)c(O)n1

Formula: C13H15N5O3S2

MW: 353.43 | LogP: 1.43

TPSA: 144.22

Patterns:

Vinyl
Detail
ID 984 DB Docking_panel_21
2D structure

OHD_Leishmania_226

ID 984

C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12

Formula: C19H23N2O+

MW: 295.41 | LogP: 1.75

TPSA: 37.56

Patterns:

Vinyl
Detail
ID 1035 DB Docking_panel_21
2D structure

Z48852768

ID 1035

C=CC/N=c1\[nH]c(-c2c[nH]c3c(CC)cccc23)cs1

Formula: C16H17N3S

MW: 283.40 | LogP: 3.87

TPSA: 43.94

Patterns:

Vinyl
Detail
ID 1117 DB Docking_panel_21
2D structure

OHD_Leishmania_226

ID 1117

C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12

Formula: C19H22N2O

MW: 294.40 | LogP: 3.16

TPSA: 36.36

Patterns:

Vinyl
Detail
ID 1155 DB Docking_panel_21
2D structure

OHD_DCM_15

ID 1155

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12

Formula: C19H23N2O+

MW: 295.41 | LogP: 1.75

TPSA: 37.56

Patterns:

Vinyl
Detail
ID 1173 DB Docking_panel_21
2D structure

NMT-TY0930

ID 1173

C=CCSc1nc(=O)c(NS(=O)(=O)c2ccccc2N)c(N)[nH]1

Formula: C13H15N5O3S2

MW: 353.43 | LogP: 1.01

TPSA: 143.96

Patterns:

Vinyl
Detail
ID 1241 DB Docking_panel_21
2D structure

OHD_ACDS_76

ID 1241

C=CCc1ccc(OCc2cn(CC(=O)Nc3ccccc3C(=O)O)nn2)c(OC)c1

Formula: C22H22N4O5

MW: 422.44 | LogP: 2.93

TPSA: 115.57

Patterns:

Vinyl
Detail
ID 1282 DB Docking_panel_21
2D structure

Z57171806

ID 1282

C=CCn1c(-c2ccc(N)cc2)[nH+]c2ccccc21

Formula: C16H16N3+

MW: 250.33 | LogP: 2.89

TPSA: 45.09

Patterns:

Vinyl
Detail
ID 1346 DB Docking_panel_21
2D structure

Z56900576

ID 1346

C=CC/[NH+]=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H16N3O4S+

MW: 358.40 | LogP: 0.98

TPSA: 105.09

Patterns:

Vinyl
Detail
ID 1479 DB Docking_panel_21
2D structure

Z56327510

ID 1479

[H]/N=c1/c(C(=O)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1

Formula: C24H23N5O2

MW: 413.48 | LogP: 2.60

TPSA: 92.25

Patterns:

Vinyl
Detail
ID 1617 DB Docking_panel_21
2D structure

Z56900576

ID 1617

C=CC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H15N3O4S

MW: 357.39 | LogP: 2.90

TPSA: 103.48

Patterns:

Vinyl
Detail
ID 1673 DB Docking_panel_21
2D structure

OHD_DCM_16

ID 1673

C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12

Formula: C20H24N2O2

MW: 324.42 | LogP: 3.17

TPSA: 45.59

Patterns:

Vinyl
Detail
ID 1691 DB Docking_panel_21
2D structure

OHD_ACDS_69

ID 1691

C=CCc1cc(Cn2cc(C(=O)Nc3ccccc3C(N)=O)nn2)c(O)c(OC)c1

Formula: C21H21N5O4

MW: 407.43 | LogP: 2.12

TPSA: 132.36

Patterns:

Vinyl
Detail
ID 1735 DB Docking_panel_21
2D structure

Z56327510

ID 1735

C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=[NH2+]

Formula: C24H24N5O2+

MW: 414.49 | LogP: 0.78

TPSA: 93.99

Patterns:

Vinyl
Detail
ID 1760 DB Docking_panel_21
2D structure

OHD_TC1_246

ID 1760

C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[nH+]c2ccc(OC)cc12

Formula: C47H68N2O6+2

MW: 757.07 | LogP: 6.88

TPSA: 100.64

Patterns:

Vinyl
Detail
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