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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 309 results

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309 results for Pattern / motif query

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Pattern / motif 309 results DB fairmol

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Pattern registry Vnos: beta_turn_mimetic β-Turn mimetic

Select ID 12 DB fairmol

Z45901653

ID 12

O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(C(=S)NCc2ccccc2)CC1

Formula: C18H19BrClN3O2S2

MW: 488.86 | LogP: 3.48

TPSA: 52.65

Patterns:

β-Turn mimetic

Detail

Select ID 27 DB fairmol

Z1889837352

ID 27

c1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1

Formula: C28H56N8+2

MW: 504.81 | LogP: -1.64

TPSA: 87.82

Patterns:

β-Turn mimetic

Detail

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:

β-Turn mimetic

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:

β-Turn mimetic

Detail

Select ID 56 DB fairmol

OSA_Lib_231

ID 56

CN1CCN(CCN2CC[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H43N4+

MW: 447.69 | LogP: 2.55

TPSA: 14.16

Patterns:

β-Turn mimetic

Detail

Select ID 57 DB fairmol

OHD_TC1_54

ID 57

CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1

Formula: C25H26N6O3S

MW: 490.59 | LogP: 3.03

TPSA: 104.46

Patterns:

β-Turn mimetic

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:

β-Turn mimetic

Detail

Select ID 67 DB fairmol

OSA_Lib_253

ID 67

CN1CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([NH+]4CCCC4)(C[C@H]3c3ccccc3)C2)CC1

Formula: C31H45N4+

MW: 473.73 | LogP: 2.94

TPSA: 14.16

Patterns:

β-Turn mimetic

Detail

Select ID 69 DB fairmol

Z30879420

ID 69

O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccc2O)CC1

Formula: C21H20N2O3

MW: 348.40 | LogP: 3.21

TPSA: 64.01

Patterns:

β-Turn mimetic

Detail

Select ID 71 DB fairmol

OSA_Lib_245

ID 71

CC[NH+]1CCN(CCN2CC[C@@]3([NH+]4CCCC4)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 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:

β-Turn mimetic

Detail

Select ID 81 DB fairmol

OSA_Lib_228

ID 81

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

Formula: C30H45N4+

MW: 461.72 | LogP: 2.94

TPSA: 14.16

Patterns:

β-Turn mimetic

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:

β-Turn mimetic

Detail

Select ID 111 DB fairmol

OSA_Lib_222

ID 111

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 143 DB fairmol

OSA_Lib_277

ID 143

CN1CCN(CCCCN(C)[C@]23C[NH2+]C[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C30H45N4+

MW: 461.72 | LogP: 3.24

TPSA: 26.33

Patterns:

β-Turn mimetic

Detail

Select ID 181 DB fairmol

OHD_TC1_53

ID 181

CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1

Formula: C24H27N5O3S

MW: 465.58 | LogP: 2.56

TPSA: 94.64

Patterns:

β-Turn mimetic

Detail

Select ID 200 DB fairmol

OSA_Lib_221

ID 200

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

Formula: C32H44N3O2+

MW: 502.72 | LogP: 3.33

TPSA: 37.22

Patterns:

β-Turn mimetic

Detail

Select ID 210 DB fairmol

OSA_Lib_21

ID 210

CN1CCN(CCC(=O)N[C@@H]2C[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H45N4O+

MW: 501.74 | LogP: 2.91

TPSA: 40.02

Patterns:

β-Turn mimetic

Detail

Select ID 216 DB fairmol

MK61

ID 216

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O)CC1)O2

Formula: C29H38N2O5

MW: 494.63 | LogP: 3.93

TPSA: 90.31

Patterns:

β-Turn mimetic

Detail

Select ID 219 DB fairmol

Z29514151

ID 219

Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1

Formula: C23H24N2O6S

MW: 456.52 | LogP: 2.59

TPSA: 89.29

Patterns:

β-Turn mimetic

Detail

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