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Compile Data Set for Download or QSAR

Found 478 hits with Last Name = 'jetter' and Initial = 'j'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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0.550n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1D receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50243700
PNG
(4-(2-(4-(2-(trifluoromethyl)-1H-benzo[d]imidazol-4...)
Show SMILES FC(F)(F)c1nc2c(cccc2[nH]1)N1CCN(CCOc2cccc3[nH]c(=S)[nH]c23)CC1
Show InChI InChI=1S/C21H21F3N6OS/c22-21(23,24)19-25-13-3-1-5-15(17(13)27-19)30-9-7-29(8-10-30)11-12-31-16-6-2-4-14-18(16)28-20(32)26-14/h1-6H,7-12H2,(H,25,27)(H2,26,28,32)
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2.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069968
PNG
(CHEMBL104209 | Sodium; 9-fluoro-3-phenyl-5,6-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C24H16FNO2/c25-17-8-11-21-20(13-17)22(24(27)28)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)26-21/h1-6,8-9,11-13H,7,10H2,(H,27,28)/p-1
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8.30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069950
PNG
(CHEMBL321060 | Sodium; 9-fluoro-3-o-tolyl-5,6-dihy...)
Show SMILES Cc1ccccc1-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO2/c1-14-4-2-3-5-18(14)15-6-9-19-16(12-15)7-10-20-23(25(28)29)21-13-17(26)8-11-22(21)27-24(19)20/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)/p-1
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10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069959
PNG
(Brequinar sodium | CHEMBL300058 | Sodium; 6-fluoro...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C([O-])=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/p-1
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12n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069939
PNG
(CHEMBL106467 | Sodium; 9-fluoro-3-p-tolyl-6H-thioc...)
Show SMILES Cc1ccc(cc1)-c1ccc-2c(SCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-2-4-14(5-3-13)15-6-8-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)7-9-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)/p-1
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13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069951
PNG
(CHEMBL104302 | Sodium; 9-fluoro-3-phenyl-6H-thioch...)
Show SMILES [O-]C(=O)c1c2CSc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO2S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1
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17n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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19n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069943
PNG
(CHEMBL106515 | Sodium; 9-fluoro-3-(2-methoxy-pheny...)
Show SMILES COc1ccccc1-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO3/c1-30-22-5-3-2-4-17(22)14-6-9-18-15(12-14)7-10-19-23(25(28)29)20-13-16(26)8-11-21(20)27-24(18)19/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)/p-1
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20n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069958
PNG
(CHEMBL104146 | Sodium; 9-fluoro-3-o-tolyl-5H-6-thi...)
Show SMILES Cc1ccccc1-c1ccc-2c(CSc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-4-2-3-5-17(13)14-6-8-18-15(10-14)12-29-23-21(24(27)28)19-11-16(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)/p-1
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25n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069948
PNG
(CHEMBL107209 | Sodium; 9-fluoro-3-(3-methoxy-pheny...)
Show SMILES COc1cccc(c1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO3/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)/p-1
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25n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069941
PNG
(CHEMBL321163 | Sodium; 9-fluoro-3-o-tolyl-6H-thioc...)
Show SMILES Cc1ccccc1-c1ccc-2c(SCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-4-2-3-5-16(13)14-6-8-17-21(10-14)29-12-19-22(24(27)28)18-11-15(25)7-9-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)/p-1
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27n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069971
PNG
(CHEMBL105175 | Sodium; 3-phenyl-9-trifluoromethyl-...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(cc12)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C25H16F3NO2/c26-25(27,28)17-8-11-21-20(13-17)22(24(30)31)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)29-21/h1-6,8-9,11-13H,7,10H2,(H,30,31)/p-1
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31n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069940
PNG
(CHEMBL320204 | Sodium; 9-fluoro-3-(2-fluoro-phenyl...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1F
Show InChI InChI=1S/C24H15F2NO2/c25-15-7-10-21-19(12-15)22(24(28)29)18-9-6-14-11-13(5-8-17(14)23(18)27-21)16-3-1-2-4-20(16)26/h1-5,7-8,10-12H,6,9H2,(H,28,29)/p-1
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34n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069960
PNG
(CHEMBL104136 | Sodium; 9-fluoro-3-m-tolyl-6H-thioc...)
Show SMILES Cc1cccc(c1)-c1ccc-2c(SCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)6-8-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)/p-1
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37n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069944
PNG
(CHEMBL106865 | Sodium; 9-fluoro-3-p-tolyl-5,6-dihy...)
Show SMILES Cc1ccc(cc1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO2/c1-14-2-4-15(5-3-14)16-6-9-19-17(12-16)7-10-20-23(25(28)29)21-13-18(26)8-11-22(21)27-24(19)20/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)/p-1
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40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069949
PNG
(CHEMBL322274 | Sodium; 9-fluoro-3-(2-trifluorometh...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C25H15F4NO2/c26-15-7-10-21-19(12-15)22(24(31)32)18-9-6-14-11-13(5-8-17(14)23(18)30-21)16-3-1-2-4-20(16)25(27,28)29/h1-5,7-8,10-12H,6,9H2,(H,31,32)/p-1
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40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069966
PNG
(CHEMBL104824 | Sodium; 9-fluoro-3-(3-trifluorometh...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H15F4NO2/c26-17-6-9-21-20(12-17)22(24(31)32)19-8-5-15-10-14(4-7-18(15)23(19)30-21)13-2-1-3-16(11-13)25(27,28)29/h1-4,6-7,9-12H,5,8H2,(H,31,32)/p-1
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43n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069957
PNG
(CHEMBL107642 | Sodium; 9-fluoro-3-phenyl-6H-chrome...)
Show SMILES [O-]C(=O)c1c2COc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO3/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1
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48n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069970
PNG
(CHEMBL107224 | Sodium; 9-fluoro-3-thiophen-3-yl-5,...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccsc1
Show InChI InChI=1S/C22H14FNO2S/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)/p-1
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52n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069947
PNG
(CHEMBL441276 | Sodium; 9-fluoro-3-(4-methoxy-pheny...)
Show SMILES COc1ccc(cc1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO3/c1-30-18-7-2-14(3-8-18)15-4-9-19-16(12-15)5-10-20-23(25(28)29)21-13-17(26)6-11-22(21)27-24(19)20/h2-4,6-9,11-13H,5,10H2,1H3,(H,28,29)/p-1
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55n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069961
PNG
(CHEMBL104766 | Sodium; 9-fluoro-3-m-tolyl-5,6-dihy...)
Show SMILES Cc1cccc(c1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C25H18FNO2/c1-14-3-2-4-15(11-14)16-5-8-19-17(12-16)6-9-20-23(25(28)29)21-13-18(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)/p-1
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59n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1B receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069973
PNG
(CHEMBL104167 | Sodium; 9-fluoro-3-m-tolyl-5,6-dihy...)
Show SMILES Cc1cccc(c1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)n1
Show InChI InChI=1S/C24H17FN2O2/c1-13-3-2-4-14(11-13)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-15(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1
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81n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069946
PNG
(CHEMBL108213 | Sodium; 9-fluoro-3-m-tolyl-5H-6-thi...)
Show SMILES Cc1cccc(c1)-c1ccc-2c(CSc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-18-16(10-15)12-29-23-21(24(27)28)19-11-17(25)6-8-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)/p-1
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135n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069952
PNG
(CHEMBL108327 | Sodium; 9-fluoro-5,5-dioxo-3-phenyl...)
Show SMILES [O-]C(=O)c1c2CS(=O)(=O)c3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO4S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-30(28,29)20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1
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139n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069945
PNG
(CHEMBL106529 | Sodium; 9-fluoro-3-(3-methoxy-pheny...)
Show SMILES COc1cccc(c1)-c1ccc-2c(CCc3c-2nc2ccc(F)cc2c3C([O-])=O)n1
Show InChI InChI=1S/C24H17FN2O3/c1-30-15-4-2-3-13(11-15)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-14(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1
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160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069972
PNG
(CHEMBL320245 | Sodium; 9-fluoro-3-phenyl-5H-6-thia...)
Show SMILES [O-]C(=O)c1c2SCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO2S/c24-16-7-9-19-18(11-16)20(23(26)27)22-21(25-19)17-8-6-14(10-15(17)12-28-22)13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/p-1
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170n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069942
PNG
(CHEMBL107417 | Sodium; 9-fluoro-3-thiazol-2-yl-5,6...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1nccs1
Show InChI InChI=1S/C21H13FN2O2S/c22-13-3-6-17-16(10-13)18(21(25)26)15-5-1-11-9-12(20-23-7-8-27-20)2-4-14(11)19(15)24-17/h2-4,6-10H,1,5H2,(H,25,26)/p-1
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>180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069962
PNG
(CHEMBL322855 | Sodium; 8-fluoro-2-phenyl-4,5-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3cc(sc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C22H14FNO2S/c23-14-7-9-17-16(11-14)19(22(25)26)15-8-6-13-10-18(12-4-2-1-3-5-12)27-21(13)20(15)24-17/h1-5,7,9-11H,6,8H2,(H,25,26)/p-1
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>182n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069963
PNG
(CHEMBL326692 | Sodium; 9-fluoro-3-furan-3-yl-5,6-d...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccoc1
Show InChI InChI=1S/C22H14FNO3/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)/p-1
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190n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069969
PNG
(CHEMBL318798 | Sodium; 9-fluoro-3-phenyl-5H-6-oxa-...)
Show SMILES [O-]C(=O)c1c2OCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO3/c24-16-7-9-19-18(11-16)20(23(26)27)22-21(25-19)17-8-6-14(10-15(17)12-28-22)13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/p-1
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>204n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069964
PNG
(CHEMBL324668 | Sodium; 9-fluoro-5-oxo-3-phenyl-5,6...)
Show SMILES [O-]C(=O)c1c2CS(=O)c3cc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H14FNO3S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-29(28)20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1
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206n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069967
PNG
(CHEMBL106674 | Sodium; 9-fluoro-3-p-tolyl-5H-6-thi...)
Show SMILES Cc1ccc(cc1)-c1ccc-2c(CSc3c-2nc2ccc(F)cc2c3C([O-])=O)c1
Show InChI InChI=1S/C24H16FNO2S/c1-13-2-4-14(5-3-13)15-6-8-18-16(10-15)12-29-23-21(24(27)28)19-11-17(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)/p-1
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218n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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230n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069965
PNG
(CHEMBL106930 | Sodium; 9-fluoro-4-phenyl-5,6-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3c(cccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C24H16FNO2/c25-15-9-12-21-20(13-15)22(24(27)28)19-11-10-17-16(14-5-2-1-3-6-14)7-4-8-18(17)23(19)26-21/h1-9,12-13H,10-11H2,(H,27,28)/p-1
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300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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330n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human neurokinin NK2 receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069953
PNG
(CHEMBL107362 | Sodium; 9-fluoro-3-(4-trifluorometh...)
Show SMILES [O-]C(=O)c1c2CCc3cc(ccc3-c2nc2ccc(F)cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H15F4NO2/c26-17-7-10-21-20(12-17)22(24(31)32)19-9-4-15-11-14(3-8-18(15)23(19)30-21)13-1-5-16(6-2-13)25(27,28)29/h1-3,5-8,10-12H,4,9H2,(H,31,32)/p-1
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370n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069974
PNG
(CHEMBL322100 | Sodium; 9-fluoro-3-phenyl-5,6-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3nc(ncc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C22H14FN3O2/c23-13-6-8-17-15(10-13)19(22(27)28)14-7-9-18-16(20(14)25-17)11-24-21(26-18)12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,27,28)/p-1
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380n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069954
PNG
(CHEMBL104001 | Sodium; 9-fluoro-3-phenyl-5,6-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3nc(ccc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C23H15FN2O2/c24-14-6-9-20-17(12-14)21(23(27)28)16-8-11-19-15(22(16)26-20)7-10-18(25-19)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,27,28)/p-1
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409n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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850n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human histamine H2 receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069956
PNG
(CHEMBL322929 | Sodium; 9-fluoro-4-phenoxy-5,6-dihy...)
Show SMILES [O-]C(=O)c1c2CCc3c(Oc4ccccc4)cccc3-c2nc2ccc(F)cc12
Show InChI InChI=1S/C24H16FNO3/c25-14-9-12-20-19(13-14)22(24(27)28)18-11-10-16-17(23(18)26-20)7-4-8-21(16)29-15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,27,28)/p-1
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962n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069955
PNG
(CHEMBL104712 | Sodium; 9-fluoro-2-phenyl-5,6-dihyd...)
Show SMILES [O-]C(=O)c1c2CCc3ccc(cc3-c2nc2ccc(F)cc12)-c1ccccc1
Show InChI InChI=1S/C24H16FNO2/c25-17-9-11-21-20(13-17)22(24(27)28)18-10-8-15-6-7-16(12-19(15)23(18)26-21)14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,27,28)/p-1
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>1.00E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)


Bioorg Med Chem Lett 8: 307-12 (1999)

More data for this
Ligand-Target Pair
Liver X Receptor beta (LXR-beta)


(Homo sapiens (human))
BDBM20024
PNG
(2-{4-[({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4...)
Show SMILES NC(=O)Cc1ccc(CNc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C32H24F3N3O2/c33-32(34,35)27-11-5-10-25-29(26(19-38-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)37-18-21-14-12-20(13-15-21)16-28(36)39/h1-15,17,19,37H,16,18H2,(H2,36,39)
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n/an/a 1.40n/a 316n/an/an/an/a



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


Bioorg Med Chem 15: 3321-33 (2007)

More data for this
Ligand-Target Pair
Liver X Receptor beta (LXR-beta)


(Homo sapiens (human))
BDBM20015
PNG
(2-[4-({[3-(3-benzyl-8-chloroquinolin-4-yl)phenyl]a...)
Show SMILES OC(=O)Cc1ccc(CNc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(Cl)cccc23)cc1
Show InChI InChI=1S/C31H25ClN2O2/c32-28-11-5-10-27-30(25(20-34-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)33-19-23-14-12-22(13-15-23)17-29(35)36/h1-15,18,20,33H,16-17,19H2,(H,35,36)
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n/an/a 1.40n/a 23n/an/an/an/a



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...


Bioorg Med Chem 15: 3321-33 (2007)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50317735
PNG
(3-benzyl-4-(3'-(methylsulfonyl)biphenyl-3-yl)-8-(t...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cccc(c1)-c1c(Cc2ccccc2)cnc2c(cccc12)C(F)(F)F
Show InChI InChI=1S/C30H22F3NO2S/c1-37(35,36)25-13-6-11-22(18-25)21-10-5-12-23(17-21)28-24(16-20-8-3-2-4-9-20)19-34-29-26(28)14-7-15-27(29)30(31,32)33/h2-15,17-19H,16H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from LXRbeta ligand binding domain


Bioorg Med Chem Lett 20: 2903-7 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50317744
PNG
(4-(4'-fluoro-3'-(methylsulfonyl)biphenyl-3-yl)-3-m...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(c1)-c1ccc(F)c(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H17F4NO2S/c1-14-13-29-23-18(7-4-8-19(23)24(26,27)28)22(14)17-6-3-5-15(11-17)16-9-10-20(25)21(12-16)32(2,30)31/h3-13H,1-2H3
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from LXRbeta ligand binding domain


Bioorg Med Chem Lett 20: 2903-7 (2010)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50256836
PNG
(7-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2cnc3[nH]c(=O)c(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C29H31N7O2/c1-29(2,3)20-9-7-19(8-10-20)25-31-21-5-4-6-23(24(21)33-25)36-13-11-35(12-14-36)17-18-15-22-26(30-16-18)34-28(38)27(37)32-22/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,33)(H,32,37)(H,30,34,38)
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50317733
PNG
(3-methyl-4-(3'-(methylsulfonyl)biphenyl-3-yl)-8-(t...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(c1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO2S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)18-8-3-6-16(12-18)17-7-4-9-19(13-17)31(2,29)30/h3-14H,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from LXRbeta ligand binding domain


Bioorg Med Chem Lett 20: 2903-7 (2010)

More data for this
Ligand-Target Pair
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