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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'jetter' and Initial = 'jw'   
Target/Host
(Institution)
LigandTarget/Host
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
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
More data for this
Ligand-Target Pair
Substance-K 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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


BindingDB Entry DOI: 10.7270/Q21C1W19
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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50256834
PNG
(7-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES Cn1c2cc(CN3CCN(CC3)c3cccc4[nH]c(nc34)-c3ccc(cc3)C(C)(C)C)ccc2[nH]c(=O)c1=O
Show InChI InChI=1S/C31H34N6O2/c1-31(2,3)22-11-9-21(10-12-22)28-32-24-6-5-7-25(27(24)34-28)37-16-14-36(15-17-37)19-20-8-13-23-26(18-20)35(4)30(39)29(38)33-23/h5-13,18H,14-17,19H2,1-4H3,(H,32,34)(H,33,38)
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n/an/a 3.5n/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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083766
PNG
(2-(3,5-Dichloro-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccccc1 |t:8|
Show InChI InChI=1S/C26H28Cl2N6O6S/c27-19-12-17(16-6-2-1-3-7-16)13-20(28)23(19)41(38,39)34-22(25(36)37)15-32-24(35)21-14-18(40-33-21)8-4-5-9-29-26-30-10-11-31-26/h1-3,6-7,10-13,18,22,34H,4-5,8-9,14-15H2,(H,32,35)(H,36,37)(H2,29,30,31)/t18?,22-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen


J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244211
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C30H32N6O2/c1-30(2,3)21-10-8-20(9-11-21)27-31-23-5-4-6-25(26(23)34-27)36-15-13-35(14-16-36)18-19-7-12-22-24(17-19)33-29(38)28(37)32-22/h4-12,17H,13-16,18H2,1-3H3,(H,31,34)(H,32,37)(H,33,38)
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n/an/a 4.90n/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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50256835
PNG
(7-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3[nH]c(=O)c(=O)n(Cc4cccnc4)c3c2)CC1
Show InChI InChI=1S/C36H37N7O2/c1-36(2,3)27-12-10-26(11-13-27)33-38-29-7-4-8-30(32(29)40-33)42-18-16-41(17-19-42)22-24-9-14-28-31(20-24)43(35(45)34(44)39-28)23-25-6-5-15-37-21-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,38,40)(H,39,44)
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n/an/a 5.60n/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)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083788
PNG
(2-(2-Chloro-6-methyl-benzenesulfonylamino)-3-({5-[...)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O |t:18|
Show InChI InChI=1S/C21H27ClN6O6S/c1-13-5-4-7-15(22)18(13)35(32,33)28-17(20(30)31)12-26-19(29)16-11-14(34-27-16)6-2-3-8-23-21-24-9-10-25-21/h4-5,7,9-10,14,17,28H,2-3,6,8,11-12H2,1H3,(H,26,29)(H,30,31)(H2,23,24,25)/t14?,17-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen


J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50256834
PNG
(7-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES Cn1c2cc(CN3CCN(CC3)c3cccc4[nH]c(nc34)-c3ccc(cc3)C(C)(C)C)ccc2[nH]c(=O)c1=O
Show InChI InChI=1S/C31H34N6O2/c1-31(2,3)22-11-9-21(10-12-22)28-32-24-6-5-7-25(27(24)34-28)37-16-14-36(15-17-37)19-20-8-13-23-26(18-20)35(4)30(39)29(38)33-23/h5-13,18H,14-17,19H2,1-4H3,(H,32,34)(H,33,38)
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n/an/a 7.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083789
PNG
(2-(3,5-Dimethyl-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES Cc1cc(cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O)-c1ccccc1 |t:18|
Show InChI InChI=1S/C28H34N6O6S/c1-18-14-21(20-8-4-3-5-9-20)15-19(2)25(18)41(38,39)34-24(27(36)37)17-32-26(35)23-16-22(40-33-23)10-6-7-11-29-28-30-12-13-31-28/h3-5,8-9,12-15,22,24,34H,6-7,10-11,16-17H2,1-2H3,(H,32,35)(H,36,37)(H2,29,30,31)/t22?,24-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen


J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 9n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant LXRbeta ligand binding domain


J Med Chem 53: 3296-304 (2010)


Article DOI: 10.1021/jm100034x
BindingDB Entry DOI: 10.7270/Q29W0FN8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244211
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C30H32N6O2/c1-30(2,3)21-10-8-20(9-11-21)27-31-23-5-4-6-25(26(23)34-27)36-15-13-35(14-16-36)18-19-7-12-22-24(17-19)33-29(38)28(37)32-22/h4-12,17H,13-16,18H2,1-3H3,(H,31,34)(H,32,37)(H,33,38)
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n/an/a 9.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
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 9.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083768
PNG
((S)3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dih...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 |t:8|
Show InChI InChI=1S/C20H26N6O6S/c27-18(16-12-14(32-25-16)6-4-5-9-21-20-22-10-11-23-20)24-13-17(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17,26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)/t14?,17-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen


J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
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