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Regex Pattern / motif 54 results

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54 results for Pattern / motif query

Cards

Pattern / motif 54 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: ro5_violation Lipinski HMW fragment

Select ID 63 DB Docking_panel_21

Z1020850360

ID 63

CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21

Formula: C21H23N5OS

MW: 393.52 | LogP: 4.35

TPSA: 85.83

Patterns:

Lipinski HMW fragment

Detail

Select ID 206 DB Docking_panel_21

OHD_TC1_138

ID 206

O=C(/C=C/c1ccc(OCCCCCOc2cccc3cccnc23)cc1)c1ccco1

Formula: C27H25NO4

MW: 427.50 | LogP: 6.35

TPSA: 61.56

Patterns:

Lipinski HMW fragment

Detail

Select ID 220 DB Docking_panel_21

MK32

ID 220

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Lipinski HMW fragment

Detail

Select ID 246 DB Docking_panel_21

OHD_Leishmania_216

ID 246

[H]/N=C(NCCCCCCNC(=[NH2+])/N=C(/N)Nc1ccc(Cl)cc1)/[NH+]=C(\N)Nc1ccc(Cl)cc1

Formula: C22H32Cl2N10+2

MW: 507.47 | LogP: 0.02

TPSA: 175.93

Patterns:

Lipinski HMW fragment

Detail

Select ID 257 DB Docking_panel_21

NMT-TY0618

ID 257

CCCCCCSc1nc(=O)c(NS(=O)(=O)c2ccc(N)cc2)c(N)[nH]1

Formula: C16H23N5O3S2

MW: 397.53 | LogP: 2.41

TPSA: 143.96

Patterns:

Lipinski HMW fragment

Detail

Select ID 337 DB Docking_panel_21

TC322

ID 337

Cc1cc(C)c2c(c1C)O[C@](C)(COCC(=O)CC(=[NH2+])CCc1ccc(O)c(O)c1)CN2

Formula: C25H33N2O5+

MW: 441.55 | LogP: 2.39

TPSA: 113.61

Patterns:

Lipinski HMW fragment

Detail

Select ID 375 DB Docking_panel_21

TC344

ID 375

COc1ccc(CCC(=[NH2+])CC(=O)COC[C@]2(C)CNc3c(C)cc(C)c(C)c3O2)cc1OC

Formula: C27H37N2O5+

MW: 469.60 | LogP: 3.00

TPSA: 91.61

Patterns:

Lipinski HMW fragment

Detail

Select ID 379 DB Docking_panel_21

OHD_Leishmania_314

ID 379

O=C1c2cccc3cccc(c23)C(=O)N1CCCCC[NH+]1CCN(c2cccc(Cl)c2)CC1

Formula: C27H29ClN3O2+

MW: 463.00 | LogP: 3.66

TPSA: 45.06

Patterns:

Lipinski HMW fragment

Detail

Select ID 383 DB Docking_panel_21

OHD_Leishmania_352

ID 383

Clc1ccc2c(NCCCCCCCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc[nH+]c2c1

Formula: C30H38Cl2N4+2

MW: 525.57 | LogP: 8.35

TPSA: 52.34

Patterns:

Lipinski HMW fragment

Detail

Select ID 399 DB Docking_panel_21

ulfkktlib_1039

ID 399

OC[C@@H](O)[C@@H](OCc1ccccc1)[C@@H](/C=N/Nc1ccc(Cl)cc1)OCc1ccccc1

Formula: C25H27ClN2O4

MW: 454.95 | LogP: 4.26

TPSA: 83.31

Patterns:

Lipinski HMW fragment

Detail

Select ID 401 DB Docking_panel_21

TC228

ID 401

C[C@]12CC[C@H](O)CC1=C/C(=N/OCCCCn1cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn1)[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12

Formula: C36H53N7O5S

MW: 695.93 | LogP: 4.28

TPSA: 159.83

Patterns:

Lipinski HMW fragment

Detail

Select ID 570 DB Docking_panel_21

TC322

ID 570

Cc1cc(C)c2c(c1C)O[C@](C)(COCC(=O)CC(=[NH2+])CCc1ccc(O)c(O)c1)C[NH2+]2

Formula: C25H34N2O5+2

MW: 442.56 | LogP: 1.18

TPSA: 118.19

Patterns:

Lipinski HMW fragment

Detail

Select ID 1017 DB Docking_panel_21

OHD_TB2021_24

ID 1017

CC(C)C[C@H]([NH3+])/C(O)=N/S(=O)(=O)c1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c1

Formula: C26H30N3O5S+

MW: 496.61 | LogP: 3.82

TPSA: 132.70

Patterns:

Lipinski HMW fragment

Detail

Select ID 1256 DB Docking_panel_21

NMT-TY0947

ID 1256

CCCCCCSc1nc(=O)c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(N)[nH]1

Formula: C16H22N5O5S2+

MW: 428.52 | LogP: 2.62

TPSA: 158.25

Patterns:

Lipinski HMW fragment

Detail

Select ID 1284 DB Docking_panel_21

OHD_TB2020_25

ID 1284

[NH3+]CCCCCC[N@H+]1CC[C@H]2COc3ccccc3[C@H]21

Formula: C17H28N2O+2

MW: 276.42 | LogP: 0.83

TPSA: 41.31

Patterns:

Lipinski HMW fragment

Detail

Select ID 1299 DB Docking_panel_21

OHD_TC1_28

ID 1299

CCCCCCCCNCc1ccc(O)c(O)c1

Formula: C15H25NO2

MW: 251.37 | LogP: 3.55

TPSA: 52.49

Patterns:

Lipinski HMW fragment

Detail

Select ID 1464 DB Docking_panel_21

MK32

ID 1464

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Lipinski HMW fragment

Detail

Select ID 1472 DB Docking_panel_21

OHD_Leishmania_314

ID 1472

O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1

Formula: C27H28ClN3O2

MW: 461.99 | LogP: 5.08

TPSA: 43.86

Patterns:

Lipinski HMW fragment

Detail

Select ID 1495 DB Docking_panel_21

OHD_TB2021_61

ID 1495

COc1ccc(/N=C(\N)c2ccc(OCCCCCOc3ccc(C(N)=[NH2+])cc3)cc2)cc1F

Formula: C26H30FN4O3+

MW: 465.55 | LogP: 2.96

TPSA: 117.68

Patterns:

Lipinski HMW fragment

Detail

Select ID 1496 DB Docking_panel_21

OHD_TB2021_64

ID 1496

NC(=[NH2+])c1ccc(OCCCCCOc2ccc(/C(N)=N/c3cnc4ccccc4c3)cc2)cc1

Formula: C28H30N5O2+

MW: 468.58 | LogP: 3.36

TPSA: 121.34

Patterns:

Lipinski HMW fragment

Detail

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