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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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9 results for Pattern / motif query
Pattern / motif 9 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: cyclobutane Cyclobutane
ID 451 DB Docking_panel_21
2D structure

OHD_TB2020_48

ID 451

C[N@@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1

Formula: C35H60N7O2+3

MW: 610.91 | LogP: -1.02

TPSA: 107.51

Patterns:

Cyclobutane
Detail
ID 732 DB Docking_panel_21
2D structure

OHD_TB2020_48

ID 732

CN(CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1

Formula: C35H59N7O2+2

MW: 609.90 | LogP: 0.40

TPSA: 106.31

Patterns:

Cyclobutane
Detail
ID 848 DB Docking_panel_21
2D structure

KB_chagas_146

ID 848

COc1ccc(C[N@H+](C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1

Formula: C23H28N3O3S2+

MW: 458.63 | LogP: 2.86

TPSA: 72.73

Patterns:

Cyclobutane
Detail
ID 1577 DB Docking_panel_21
2D structure

KB_HAT_101

ID 1577

CCCCc1cc(Nc2cc(C3CCC3)[nH]n2)[nH+]c(N2CC[C@@H]2C(N)=O)n1

Formula: C19H28N7O+

MW: 370.48 | LogP: 2.04

TPSA: 114.07

Patterns:

Cyclobutane
Detail
ID 3064 ★ Native ligand DB Docking_panel_21
2D structure

6RB5

ID 3064

C[N@@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN([C](N)N)CC1

Formula: C35H60N7O2+2

MW: 610.91 | LogP: 0.27

TPSA: 107.94

Patterns:

Cyclobutane
Detail
ID 3223 DB Docking_panel_21
2D structure

KB_HAT_101

ID 3223

CCCCc1cc(Nc2cc(C3CCC3)[nH]n2)[nH+]c(N2CC[C@H]2C(N)=O)n1

Formula: C19H28N7O+

MW: 370.48 | LogP: 2.04

TPSA: 114.07

Patterns:

Cyclobutane
Detail
ID 3322 DB Docking_panel_21
2D structure

KB_HAT_101

ID 3322

CCCCc1cc(Nc2cc(C3CCC3)[nH]n2)nc(N2CC[C@H]2C(N)=O)n1

Formula: C19H27N7O

MW: 369.47 | LogP: 2.62

TPSA: 112.82

Patterns:

Cyclobutane
Detail
ID 3342 DB Docking_panel_21
2D structure

KB_chagas_176

ID 3342

COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)C2CCC2)cc1

Formula: C23H24ClN3O3

MW: 425.92 | LogP: 3.94

TPSA: 71.00

Patterns:

Cyclobutane
Detail
ID 3487 DB Docking_panel_21
2D structure

TC569

ID 3487

COC(=O)C=C1CC2(CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1

Formula: C25H36O3

MW: 384.56 | LogP: 5.19

TPSA: 46.53

Patterns:

Cyclobutane
Detail