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3586 results DB Docking_panel_21
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ID 1 DB Docking_panel_21
2D structure

Z53787229

ID 1

Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1

Formula: C18H15N3OS

MW: 321.41 | LogP: 4.33

TPSA: 61.54

Detail
ID 2 DB Docking_panel_21
2D structure

Z56911531

ID 2

C/[NH+]=c1/scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C15H14N3O3S2+

MW: 348.43 | LogP: 0.89

TPSA: 91.95

Detail
ID 3 DB Docking_panel_21
2D structure

MK151

ID 3

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C23H27N3O4

MW: 409.49 | LogP: 3.80

TPSA: 100.63

Detail
ID 4 DB Docking_panel_21
2D structure

Z31243438

ID 4

Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3

Formula: C12H12N6S2

MW: 304.40 | LogP: 2.16

TPSA: 69.38

Detail
ID 5 DB Docking_panel_21
2D structure

OHD_TB2020_34

ID 5

CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O

Formula: C20H19Cl2N5O2

MW: 432.31 | LogP: 3.90

TPSA: 77.73

Detail
ID 6 DB Docking_panel_21
2D structure

OHD_ACDS_25

ID 6

[NH3+]CC(c1c[nH]c2cc(Cl)ccc12)c1c[nH]c2cc(Cl)ccc12

Formula: C18H16Cl2N3+

MW: 345.25 | LogP: 4.33

TPSA: 59.22

Detail
ID 7 DB Docking_panel_21
2D structure

KB_Leish_101

ID 7

Cc1ccc(Nc2nc([C@H]3CCC[N@@H+]3Cc3cc[nH]n3)cs2)nc1

Formula: C17H21N6S+

MW: 341.46 | LogP: 2.23

TPSA: 70.93

Detail
ID 8 DB Docking_panel_21
2D structure

Z56900576

ID 8

C=CC/[NH+]=c1/scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H16N3O4S+

MW: 358.40 | LogP: 0.98

TPSA: 105.09

Detail
ID 9 DB Docking_panel_21
2D structure

Z82167273

ID 9

O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCCC1

Formula: C18H19N3O2S

MW: 341.44 | LogP: 3.92

TPSA: 68.02

Detail
ID 10 DB Docking_panel_21
2D structure

OHD_ACDS_37

ID 10

Brc1ccc2c(C(CNCc3ccco3)c3c[nH]c4cc(Br)ccc34)c[nH]c2c1

Formula: C23H19Br2N3O

MW: 513.23 | LogP: 6.69

TPSA: 56.75

Detail
ID 11 DB Docking_panel_21
2D structure

OHD_TbNat_17

ID 11

COc1cc(/C=C/C(=O)/C=C(O)\C=C\c2ccc(O)c(OC)c2)ccc1O

Formula: C21H20O6

MW: 368.39 | LogP: 3.85

TPSA: 96.22

Detail
ID 12 DB Docking_panel_21
2D structure

Z56932065

ID 12

CC(C)/[NH+]=c1/scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O3S2+

MW: 376.48 | LogP: 1.67

TPSA: 91.95

Detail
ID 13 DB Docking_panel_21
2D structure

Z56902329

ID 13

CC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C18H16BrN3O3S

MW: 434.32 | LogP: 3.90

TPSA: 90.34

Detail
ID 14 DB Docking_panel_21
2D structure

NMT-TY0945

ID 14

CCCSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C13H17N5O3S2

MW: 355.45 | LogP: 1.24

TPSA: 143.96

Detail
ID 15 DB Docking_panel_21
2D structure

KB_chagas_183

ID 15

CC(C)c1cc(C(=O)N2CCC[C@@H](c3cc4[nH+]cccc4[nH]3)C2)on1

Formula: C19H23N4O2+

MW: 339.42 | LogP: 3.11

TPSA: 76.27

Detail
ID 16 DB Docking_panel_21
2D structure

NMT-TY0941

ID 16

CC(C)CCSc1nc(N)c(NS(=O)(=O)c2cccc(N)c2)c(O)n1

Formula: C15H21N5O3S2

MW: 383.50 | LogP: 2.29

TPSA: 144.22

Detail
ID 17 DB Docking_panel_21
2D structure

OHD_TB2020_31

ID 17

O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F

Formula: C19H14Cl3F2N5O

MW: 472.71 | LogP: 4.79

TPSA: 68.50

Detail
ID 18 DB Docking_panel_21
2D structure

ulfkktlib_459

ID 18

CC(C)(C)OC(=O)N1C[C@@H](C(=O)NN)C(=O)C1(Cc1ccccc1)Cc1ccccc1

Formula: C24H29N3O4

MW: 423.51 | LogP: 2.64

TPSA: 101.73

Detail
ID 19 DB Docking_panel_21
2D structure

Z56935963

ID 19

COCC/[NH+]=c1\scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O4S2+

MW: 392.48 | LogP: 0.90

TPSA: 101.18

Detail
ID 20 DB Docking_panel_21
2D structure

KB_chagas_174

ID 20

Cc1[nH]c2ccccc2c(=O)c1Cc1c(C)[nH]c2ccccc2c1=O

Formula: C21H18N2O2

MW: 330.39 | LogP: 3.58

TPSA: 65.72

Detail
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