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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 289 results

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289 results for Pattern / motif query

Cards

Pattern / motif 289 results DB fairmol

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Query interpretation

Pattern registry Vnos: peptide_backbone Peptide backbone

Select ID 28 DB fairmol

Z56784505

ID 28

O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1ccc(Br)cc1)c1cccs1

Formula: C23H19BrN4O2S

MW: 495.40 | LogP: 4.48

TPSA: 86.35

Patterns:

Peptide backbone

Detail

Select ID 33 DB fairmol

OHD_TbNat_160

ID 33

Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)c1

Formula: C29H31N4O2+

MW: 467.59 | LogP: 3.14

TPSA: 90.60

Patterns:

Peptide backbone

Detail

Select ID 54 DB fairmol

KB_Leish_178

ID 54

O=C(CN1CCN(c2cccc[nH+]2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

Formula: C23H31ClN5O3S+

MW: 493.05 | LogP: 2.48

TPSA: 87.10

Patterns:

Peptide backbone

Detail

Select ID 64 DB fairmol

ulfkktlib_769

ID 64

O=C(N[C@H]1C(=O)N2C[C@H](C(=O)O)[C@@H](c3c(Cl)cccc3Cl)N2[C@@H]1c1ccccc1)OCc1ccccc1

Formula: C27H23Cl2N3O5

MW: 540.40 | LogP: 4.84

TPSA: 99.18

Patterns:

Peptide backbone

Detail

Select ID 75 DB fairmol

ulfkktlib_689

ID 75

O=C(N[C@@H]1C(=O)N/[N+](=C\c2c(Cl)cccc2Cl)[C@H]1c1c[nH]c2ccccc12)c1ccccc1

Formula: C25H19Cl2N4O2+

MW: 478.36 | LogP: 4.49

TPSA: 77.00

Patterns:

Peptide backbone

Detail

Select ID 76 DB fairmol

KB_Leish_46

ID 76

O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H26Cl2N2O4

MW: 477.39 | LogP: 5.03

TPSA: 71.03

Patterns:

Peptide backbone

Detail

Select ID 104 DB fairmol

KB_Leish_1

ID 104

COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H28Cl2N2O3

MW: 463.41 | LogP: 5.31

TPSA: 61.80

Patterns:

Peptide backbone

Detail

Select ID 109 DB fairmol

Z26606975

ID 109

CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1

Formula: C26H26ClFN4O4S

MW: 545.04 | LogP: 3.70

TPSA: 90.03

Patterns:

Peptide backbone

Detail

Select ID 120 DB fairmol

Z32440330

ID 120

O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1ccccc1

Formula: C29H28N4O3

MW: 480.57 | LogP: 4.85

TPSA: 99.01

Patterns:

Peptide backbone

Detail

Select ID 130 DB fairmol

OHD_TB2021_72

ID 130

Cc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1

Formula: C33H32FN3O5S

MW: 601.70 | LogP: 5.07

TPSA: 114.46

Patterns:

Peptide backbone

Detail

Select ID 160 DB fairmol

OSA_Lib_359

ID 160

O=C(CN1CCCCC1)N1CC[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C31H42N3O+

MW: 472.70 | LogP: 3.85

TPSA: 27.99

Patterns:

Peptide backbone

Detail

Select ID 165 DB fairmol

KB_HAT_6

ID 165

COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)C2CCCC2)cc1

Formula: C24H26ClN3O3

MW: 439.94 | LogP: 4.33

TPSA: 71.00

Patterns:

Peptide backbone

Detail

Select ID 208 DB fairmol

ulfkktlib_903

ID 208

O=C(CNC(=O)c1ccccc1)N/C=C1N=C(/C(=C/c2ccccc2)NC(=O)c2ccccc2)OC/1=O

Formula: C28H22N4O5

MW: 494.51 | LogP: 2.80

TPSA: 125.96

Patterns:

Peptide backbone

Detail

Select ID 218 DB fairmol

OHD_TB2022_23

ID 218

N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1F

Formula: C26H24FN3O2

MW: 429.50 | LogP: 3.81

TPSA: 81.99

Patterns:

Peptide backbone

Detail

Select ID 239 DB fairmol

OSA_Lib_263

ID 239

O=C(CN1CCc2ccccc2C1)N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([NH+]3CCCC3)(C[C@H]2c2ccccc2)C1

Formula: C35H42N3O+

MW: 520.74 | LogP: 4.28

TPSA: 27.99

Patterns:

Peptide backbone

Detail

Select ID 242 DB fairmol

OSA_Lib_314

ID 242

CC1(C)C=C(N2CCCC2)C=CN1CC(=O)N1C[C@H]2[C@@H](c3ccccc3)C[C@]([NH+]3CCCC3)(C[C@H]2c2ccccc2)C1

Formula: C37H49N4O+

MW: 565.83 | LogP: 4.81

TPSA: 31.23

Patterns:

Peptide backbone

Detail

Select ID 258 DB fairmol

Z25248573

ID 258

Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O

Formula: C26H22N4O3S

MW: 470.55 | LogP: 4.08

TPSA: 84.30

Patterns:

Peptide backbone

Detail

Select ID 271 DB fairmol

ulfkktlib_690

ID 271

O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2)[C@H]1c1c[nH]c2ccccc12)c1ccccc1

Formula: C25H21N4O2+

MW: 409.47 | LogP: 3.18

TPSA: 77.00

Patterns:

Peptide backbone

Detail

Select ID 358 DB fairmol

KB_chagas_56

ID 358

CC(C)(C)c1ccc(N[C@]2(C(N)=O)CC[N@H+](Cc3ccccc3)CC2)cc1

Formula: C23H32N3O+

MW: 366.53 | LogP: 2.50

TPSA: 59.56

Patterns:

Peptide backbone

Detail

Select ID 376 DB fairmol

ulfkktlib_697

ID 376

C[C@@H]1[C@H]2CC=C(/C=[N+]3\NC(=O)[C@@H](NC(=O)c4ccccc4)[C@@H]3c3ccccc3)[C@]1(C)C2

Formula: C26H28N3O2+

MW: 414.53 | LogP: 3.65

TPSA: 61.21

Patterns:

Peptide backbone

Detail

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