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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 69 results

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69 results for Pattern / motif query

Cards

Pattern / motif 69 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: amidine Amidine

Select ID 67 DB Docking_panel_21

Z275595534

ID 67

O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc12

Formula: C26H24N4O4S

MW: 488.57 | LogP: 5.00

TPSA: 113.66

Patterns:

Amidine

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:

Amidine

Detail

Select ID 154 DB Docking_panel_21

Z14181256

ID 154

CCOc1ccc(CCNC(=O)CN2C(=O)[C@@]3(CCc4ccccc43)N=C2O)cc1OCC

Formula: C25H29N3O5

MW: 451.52 | LogP: 2.74

TPSA: 100.46

Patterns:

Amidine

Detail

Select ID 201 DB Docking_panel_21

Z49976331

ID 201

C[C@@]1(c2ccc(OC(F)F)cc2)N=C(O)N(/N=C\c2c(O)ccc3ccccc23)C1=O

Formula: C22H17F2N3O4

MW: 425.39 | LogP: 4.15

TPSA: 94.72

Patterns:

Amidine

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:

Amidine

Detail

Select ID 289 DB Docking_panel_21

OHD_MV-44

ID 289

NC1=NC(=[NH2+])N(c2ccc(F)cc2)C2(CCN(Cc3ccccc3)CC2)N1

Formula: C20H24FN6+

MW: 367.45 | LogP: 0.66

TPSA: 82.48

Patterns:

Amidine

Detail

Select ID 290 DB Docking_panel_21

Z57045660

ID 290

C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C\c1ccc(OC(F)F)c(OC)c1

Formula: C21H18F4N4O4S

MW: 498.46 | LogP: 3.87

TPSA: 92.59

Patterns:

Amidine

Detail

Select ID 314 DB Docking_panel_21

Z16284068

ID 314

CCOc1cc(/C=C2/N=C(S[C@@H](C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O

Formula: C22H21F2N3O5S

MW: 477.49 | LogP: 3.74

TPSA: 114.45

Patterns:

Amidine

Detail

Select ID 355 DB Docking_panel_21

Z57985071

ID 355

O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F

Formula: C27H23FN4O2S

MW: 486.57 | LogP: 5.51

TPSA: 77.56

Patterns:

Amidine

Detail

Select ID 389 DB Docking_panel_21

KB_HAT_192

ID 389

O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)C(NCc2cc[nH+]cc2)=N1

Formula: C23H26FN7OS+2

MW: 467.57 | LogP: 1.62

TPSA: 97.37

Patterns:

Amidine

Detail

Select ID 424 DB Docking_panel_21

OHD_MV-45

ID 424

NC1=NC(=[NH2+])N(c2ccc(Br)cc2)[C@]2(CC[N@H+](Cc3ccccc3)CC2)N1

Formula: C20H25BrN6+2

MW: 429.37 | LogP: -0.14

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 466 DB Docking_panel_21

OHD_Leishmania_372

ID 466

O=C1N=C(Nc2cnc3ccccc3c2)S/C1=C\c1cccc2c1C[NH+]=C2

Formula: C21H15N4OS+

MW: 371.45 | LogP: 2.33

TPSA: 68.32

Patterns:

Amidine

Detail

Select ID 525 DB Docking_panel_21

OHD_MV-42

ID 525

Cc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6+2

MW: 364.50 | LogP: -0.59

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 558 DB Docking_panel_21

OHD_MV-37

ID 558

NC1=NC(=[NH2+])N(c2ccc(Cl)cc2)[C@@]2(CCC[N@H+](Cc3ccccc3)C2)N1

Formula: C20H25ClN6+2

MW: 384.92 | LogP: -0.25

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 614 DB Docking_panel_21

OHD_MV-36

ID 614

NC1=NC(=[NH2+])N(c2ccccc2)[C@]2(CCC[N@H+](Cc3ccccc3)C2)N1

Formula: C20H26N6+2

MW: 350.47 | LogP: -0.90

TPSA: 83.68

Patterns:

Amidine

Detail

Select ID 686 DB Docking_panel_21

Z57985071

ID 686

O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F

Formula: C27H23FN4O2S

MW: 486.57 | LogP: 5.51

TPSA: 77.56

Patterns:

Amidine

Detail

Select ID 741 DB Docking_panel_21

KB_HAT_192

ID 741

O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2cccc[nH+]2)/C(=N/Cc2ccncc2)N1

Formula: C23H25FN7OS+

MW: 466.57 | LogP: 2.20

TPSA: 96.12

Patterns:

Amidine

Detail

Select ID 754 ★ Native ligand DB Docking_panel_21

3CL9

ID 754

CN(CC1=CN=C2NC(N)=NC(N)=C2[N]1)c1ccc(C(=O)N[C@@H](CCC([O])=O)C([O])=O)cc1

Formula: C20H21N8O5

MW: 453.44 | LogP: -1.18

TPSA: 209.17

Patterns:

Amidine

Detail

Select ID 757 DB Docking_panel_21

ulfkktlib_3504

ID 757

Cc1nnc(N/C=N/O)nc1C

Formula: C6H9N5O

MW: 167.17 | LogP: 0.32

TPSA: 83.29

Patterns:

Amidine

Detail

Select ID 857 DB Docking_panel_21

Z46109754

ID 857

Cc1cccc(/C=C\C(=O)c2ccc(/N=C3\NCCCS3)cc2)c1

Formula: C20H20N2OS

MW: 336.46 | LogP: 4.61

TPSA: 41.46

Patterns:

Amidine

Detail

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