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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 39 results

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39 results for Pattern / motif query

Cards

Pattern / motif 39 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: thp Tetrahydropyran

Select ID 184 DB Docking_panel_21

OHD_TbNat_104

ID 184

CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H24O10

MW: 436.41 | LogP: -0.56

TPSA: 166.28

Patterns:

Tetrahydropyran

Detail

Select ID 374 DB Docking_panel_21

OHD_Leishmania_289

ID 374

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

Formula: C29H36O15

MW: 624.59 | LogP: -1.02

TPSA: 245.29

Patterns:

Tetrahydropyran

Detail

Select ID 386 DB Docking_panel_21

OHD_TbNat_105

ID 386

CC1(C)C=CC2=C(O1)C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H22O10

MW: 434.40 | LogP: -0.43

TPSA: 162.98

Patterns:

Tetrahydropyran

Detail

Select ID 439 DB Docking_panel_21

OHD_Leishmania_45

ID 439

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C\c2ccccc2)[C@@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Tetrahydropyran

Detail

Select ID 450 DB Docking_panel_21

OHD_TbNat_131

ID 450

CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Tetrahydropyran

Detail

Select ID 452 DB Docking_panel_21

OHD_TbNat_132

ID 452

CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O

Formula: C39H50O18

MW: 806.81 | LogP: -0.10

TPSA: 244.80

Patterns:

Tetrahydropyran

Detail

Select ID 453 DB Docking_panel_21

OHD_TbNat_130

ID 453

C[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Tetrahydropyran

Detail

Select ID 454 DB Docking_panel_21

OHD_TbNat_136

ID 454

CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(=O)/C=C/c2ccc(O)cc2)O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1

Formula: C43H36O17

MW: 824.74 | LogP: 4.84

TPSA: 255.02

Patterns:

Tetrahydropyran

Detail

Select ID 456 DB Docking_panel_21

OHD_TbNat_129

ID 456

CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]3(O)CO)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]1O

Formula: C40H54O18

MW: 822.85 | LogP: 0.27

TPSA: 252.50

Patterns:

Tetrahydropyran

Detail

Select ID 618 DB Docking_panel_21

KB_chagas_72

ID 618

O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1

Formula: C24H26F2N4O2S

MW: 472.56 | LogP: 5.15

TPSA: 80.16

Patterns:

Tetrahydropyran

Detail

Select ID 753 DB Docking_panel_21

OHD_Leishmania_45

ID 753

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Tetrahydropyran

Detail

Select ID 760 DB Docking_panel_21

Z19047271

ID 760

Cc1ccccc1Nc1nnc(SC[C@@H]2CCCCO2)s1

Formula: C15H19N3OS2

MW: 321.47 | LogP: 4.25

TPSA: 47.04

Patterns:

Tetrahydropyran

Detail

Select ID 963 DB Docking_panel_21

Z1982689601

ID 963

O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1

Formula: C25H21F3N4O3S

MW: 514.53 | LogP: 5.36

TPSA: 90.14

Patterns:

Tetrahydropyran

Detail

Select ID 1012 DB Docking_panel_21

OHD_TB2020_33

ID 1012

O=c1n(Cc2nc3ccc(F)nc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC1CCOCC1

Formula: C23H22Cl2FN5O2

MW: 490.37 | LogP: 4.43

TPSA: 77.73

Patterns:

Tetrahydropyran

Detail

Select ID 1168 DB Docking_panel_21

ulfkktlib_208

ID 1168

CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCOCC1

Formula: C22H34N3O2+

MW: 372.53 | LogP: 2.38

TPSA: 70.73

Patterns:

Tetrahydropyran

Detail

Select ID 1503 DB Docking_panel_21

Z57728545

ID 1503

O=[N+](O)c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C12H16NO8+

MW: 302.26 | LogP: -1.34

TPSA: 139.69

Patterns:

Tetrahydropyran

Detail

Select ID 1754 DB Docking_panel_21

OHD_Babesia_16

ID 1754

CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O

Formula: C26H28NO9+

MW: 498.51 | LogP: 0.30

TPSA: 178.23

Patterns:

Tetrahydropyran

Detail

Select ID 1973 DB Docking_panel_21

OHD_Leishmania_88

ID 1973

O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ccc3c(C4CCOCC4)n[nH]c3c2)CC1

Formula: C25H28F2N4O2

MW: 454.52 | LogP: 4.38

TPSA: 70.25

Patterns:

Tetrahydropyran

Detail

Select ID 1998 DB Docking_panel_21

OHD_Leishmania_45

ID 1998

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1OC(=O)/C=C/c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Tetrahydropyran

Detail

Select ID 2000 DB Docking_panel_21

OHD_TbNat_136

ID 2000

CC(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O

Formula: C43H36O17

MW: 824.74 | LogP: 4.84

TPSA: 255.02

Patterns:

Tetrahydropyran

Detail

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