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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 206 results

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206 results for Pattern / motif query

Cards

Pattern / motif 206 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: beta_turn_mimetic β-Turn mimetic

Select ID 57 DB Docking_panel_21

Z32749009

ID 57

O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1

Formula: C22H22FN4O3S+

MW: 441.51 | LogP: 2.40

TPSA: 83.86

Patterns:

β-Turn mimetic

Detail

Select ID 60 DB Docking_panel_21

Z30879796

ID 60

O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1

Formula: C26H22BrN3O2

MW: 488.39 | LogP: 5.33

TPSA: 56.67

Patterns:

β-Turn mimetic

Detail

Select ID 71 DB Docking_panel_21

MK2

ID 71

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C25H30N2O6

MW: 454.52 | LogP: 2.76

TPSA: 128.12

Patterns:

β-Turn mimetic

Detail

Select ID 72 DB Docking_panel_21

Z27116094

ID 72

CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1

Formula: C23H22N4O4S2

MW: 482.59 | LogP: 3.01

TPSA: 99.68

Patterns:

β-Turn mimetic

Detail

Select ID 90 DB Docking_panel_21

MK179

ID 90

S=c1cc(-c2ccc(OCCN3CCN(c4ncnc5[nH]cnc45)CC3)cc2)ss1

Formula: C20H20N6OS3

MW: 456.62 | LogP: 4.07

TPSA: 70.17

Patterns:

β-Turn mimetic

Detail

Select ID 106 DB Docking_panel_21

Z29484725

ID 106

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1

Formula: C22H29N3O6S3

MW: 527.69 | LogP: 1.46

TPSA: 104.30

Patterns:

β-Turn mimetic

Detail

Select ID 113 DB Docking_panel_21

OHD_MV-41

ID 113

NC1=NC(=[NH2+])N(c2ccc(O)cc2)[C@@]2(CCCN(Cc3ccccc3)C2)N1

Formula: C20H25N6O+

MW: 365.46 | LogP: 0.22

TPSA: 102.71

Patterns:

β-Turn mimetic

Detail

Select ID 128 DB Docking_panel_21

OSA_Lib_265

ID 128

O=C(C[NH+]1CCCCC1)N1C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1

Formula: C31H42N3O+

MW: 472.70 | LogP: 3.71

TPSA: 27.99

Patterns:

β-Turn mimetic

Detail

Select ID 134 DB Docking_panel_21

OSA_Lib_142

ID 134

CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](CN(CCN3CC[NH+](C)CC3)C1)[C@H](c1ccccc1)C2

Formula: C29H43N4+

MW: 447.69 | LogP: 2.41

TPSA: 14.16

Patterns:

β-Turn mimetic

Detail

Select ID 138 DB Docking_panel_21

MK178

ID 138

NC(=S)c1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H21N7OS

MW: 383.48 | LogP: 1.19

TPSA: 96.19

Patterns:

β-Turn mimetic

Detail

Select ID 144 DB Docking_panel_21

OSA_Lib_229

ID 144

C[NH+]1CCN(CCN2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2

MW: 488.76 | LogP: 2.06

TPSA: 15.36

Patterns:

β-Turn mimetic

Detail

Select ID 164 DB Docking_panel_21

OSA_Lib_253

ID 164

C[NH+]1CCN(CCN2C[C@H]3[C@H](c4ccccc4)C[C@]([NH+]4CCCC4)(C[C@H]3c3ccccc3)C2)CC1

Formula: C31H46N4+2

MW: 474.74 | LogP: 1.53

TPSA: 15.36

Patterns:

β-Turn mimetic

Detail

Select ID 172 DB Docking_panel_21

OSA_Lib_227

ID 172

CN1CCN(CCCN2CC[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H47N4+

MW: 487.76 | LogP: 3.48

TPSA: 14.16

Patterns:

β-Turn mimetic

Detail

Select ID 183 DB Docking_panel_21

OSA_Lib_222

ID 183

CN1CCN(CCC(=O)O[C@H]2C[C@]3([NH+](C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H42N3O2+

MW: 476.69 | LogP: 2.80

TPSA: 37.22

Patterns:

β-Turn mimetic

Detail

Select ID 192 DB Docking_panel_21

OSA_Lib_252

ID 192

c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@@H]2CN(CCN2CCc4ccccc4C2)C3)cc1

Formula: C35H44N3+

MW: 506.76 | LogP: 4.76

TPSA: 10.92

Patterns:

β-Turn mimetic

Detail

Select ID 203 DB Docking_panel_21

OSA_Lib_53

ID 203

CN1CCN(CC(=O)O[C@H]2C[C@]3([NH+](C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H40N3O2+

MW: 462.66 | LogP: 2.41

TPSA: 37.22

Patterns:

β-Turn mimetic

Detail

Select ID 230 DB Docking_panel_21

KB_chagas_25

ID 230

O=C(NCc1cc[nH+]cc1)c1ccccc1N1CCCN(C(=O)Cc2ccc(F)c(F)c2)CC1

Formula: C26H27F2N4O2+

MW: 465.52 | LogP: 2.99

TPSA: 66.79

Patterns:

β-Turn mimetic

Detail

Select ID 233 DB Docking_panel_21

OSA_Lib_244

ID 233

CC[NH+]1CCN(CCN2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C33H50N4+2

MW: 502.79 | LogP: 2.45

TPSA: 15.36

Patterns:

β-Turn mimetic

Detail

Select ID 240 DB Docking_panel_21

OSA_Lib_137

ID 240

CN(C)[C@]12C[C@@H](c3ccccc3)[C@H](CN(C(=O)CCN3CC[NH+](C)CC3)C1)[C@H](c1ccccc1)C2

Formula: C30H43N4O+

MW: 475.70 | LogP: 2.33

TPSA: 31.23

Patterns:

β-Turn mimetic

Detail

Select ID 244 DB Docking_panel_21

OSA_Lib_278

ID 244

CN(CCCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H42N3+

MW: 432.68 | LogP: 3.70

TPSA: 19.71

Patterns:

β-Turn mimetic

Detail

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