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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 121 results

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121 results for Pattern / motif query

Cards

Pattern / motif 121 results DB fairmol

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Query interpretation

Pattern registry Vnos: proline_like Proline-like ring

Select ID 39 DB fairmol

Z29700516

ID 39

Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1

Formula: C24H31ClN4O3S

MW: 491.06 | LogP: 3.46

TPSA: 64.17

Patterns:

Proline-like ring

Detail

Select ID 79 DB fairmol

OSA_Lib_306

ID 79

c1ccc([C@H]2C[C@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2C[N@H+](Cc2cccnc2)C3)cc1

Formula: C30H36N3+

MW: 438.64 | LogP: 4.29

TPSA: 20.57

Patterns:

Proline-like ring

Detail

Select ID 217 DB fairmol

Z49605162

ID 217

O=S(=O)(c1cccc(/C(O)=N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1

Formula: C25H27N5O4S2

MW: 525.66 | LogP: 3.77

TPSA: 107.69

Patterns:

Proline-like ring

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:

Proline-like ring

Detail

Select ID 336 DB fairmol

OSA_Lib_197

ID 336

C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2

Formula: C28H37N2O2+

MW: 433.62 | LogP: 3.26

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 429 DB fairmol

OSA_Lib_305

ID 429

c1ccc([C@H]2C[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@H]2C[N@@H+](Cc2ccncc2)C3)cc1

Formula: C30H36N3+

MW: 438.64 | LogP: 4.29

TPSA: 20.57

Patterns:

Proline-like ring

Detail

Select ID 468 DB fairmol

OSA_Lib_238

ID 468

c1ccc([C@H]2C[C@]3(N4CCCC4)C[C@H]([NH2+]CN4CCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C29H40N3+

MW: 430.66 | LogP: 4.19

TPSA: 23.09

Patterns:

Proline-like ring

Detail

Select ID 483 DB fairmol

OHD_Leishmania_134

ID 483

NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1

Formula: C23H30N9O3+

MW: 480.55 | LogP: -0.59

TPSA: 191.72

Patterns:

Proline-like ring

Detail

Select ID 503 DB fairmol

OSA_Lib_315

ID 503

CN(Cc1ccc(CN2CCCC2)cc1)[C@]12C[NH2+]C[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H42N3+

MW: 480.72 | LogP: 5.01

TPSA: 23.09

Patterns:

Proline-like ring

Detail

Select ID 667 DB fairmol

Z168828828

ID 667

O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1

Formula: C21H19ClN2O2S

MW: 398.92 | LogP: 5.28

TPSA: 42.43

Patterns:

Proline-like ring

Detail

Select ID 720 DB fairmol

OSA_Lib_4

ID 720

c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)CC[N@H+](CCN4CCCC4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C30H43N3+2

MW: 445.70 | LogP: 2.52

TPSA: 12.12

Patterns:

Proline-like ring

Detail

Select ID 783 DB fairmol

OSA_Lib_11

ID 783

c1ccc(CC[N@H+]2CC[C@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H39N2+

MW: 451.68 | LogP: 5.08

TPSA: 7.68

Patterns:

Proline-like ring

Detail

Select ID 826 DB fairmol

OHD_TB2021_102

ID 826

CC1(C)C=C(N2CCCC2)C=CN1CCCNc1cc[nH+]c2cc(Cl)ccc12

Formula: C23H30ClN4+

MW: 397.97 | LogP: 4.70

TPSA: 32.65

Patterns:

Proline-like ring

Detail

Select ID 857 DB fairmol

OSA_Lib_315

ID 857

CN(Cc1ccc(CN2CCCC2)cc1)[C@]12C[NH2+]C[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H42N3+

MW: 480.72 | LogP: 5.01

TPSA: 23.09

Patterns:

Proline-like ring

Detail

Select ID 868 DB fairmol

OSA_Lib_108

ID 868

O=C(CN1CCCC1)O[C@@H]1C[C@]2([NH+]3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C30H39N2O2+

MW: 459.65 | LogP: 3.79

TPSA: 33.98

Patterns:

Proline-like ring

Detail

Select ID 882 DB fairmol

Z30225126

ID 882

CSc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1

Formula: C22H25N3O4S2

MW: 459.59 | LogP: 3.18

TPSA: 86.79

Patterns:

Proline-like ring

Detail

Select ID 904 DB fairmol

Z49597823

ID 904

Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1

Formula: C28H27ClN6O3S

MW: 563.08 | LogP: 5.00

TPSA: 108.69

Patterns:

Proline-like ring

Detail

Select ID 968 DB fairmol

OSA_Lib_227

ID 968

C[NH+]1CCN(CCC[N@H+]2CC[C@]3(N4CCCC4)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:

Proline-like ring

Detail

Select ID 1020 DB fairmol

OHD_Leishmania_134

ID 1020

NC(=O)[C@H]1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1

Formula: C23H30N9O3+

MW: 480.55 | LogP: -0.59

TPSA: 191.72

Patterns:

Proline-like ring

Detail

Select ID 1058 DB fairmol

Z56798568

ID 1058

O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1

Formula: C21H23N3O4S2

MW: 445.57 | LogP: 2.67

TPSA: 71.85

Patterns:

Proline-like ring

Detail

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