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Compile Data Set for Download or QSAR

Found 111 hits from Bayer Schering Pharma AG   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327343
PNG
(2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-...)
Show SMILES Cc1nn(c(Nc2ccccc2C(O)=O)c1-c1cc(F)c2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416873
PNG
(CHEMBL1257454)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
Show InChI InChI=1S/C24H26F4N2O2/c1-15-8-10-17-19(6-5-7-20(17)30-15)29-14-23(31,24(26,27)28)13-22(2,3)18-12-16(25)9-11-21(18)32-4/h5-12,29,31H,13-14H2,1-4H3
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n/an/a 0.631n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416868
PNG
(CHEMBL1257453)
Show SMILES CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201104
PNG
(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H22F4N2O5/c1-12-16-10-14(6-7-15(16)19(30)34-29-12)28-20(31)22(32,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)33-4/h5-10,32H,11H2,1-4H3,(H,28,31)
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n/an/a 1n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 1.26n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327327
PNG
(2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazo...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(F)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C25H22FN3O3/c1-15-6-4-5-7-22(15)29-24(23(16(2)28-29)17-8-10-18(26)11-9-17)27-21-13-12-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31)
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n/an/a 1.39n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 1.58n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416873
PNG
(CHEMBL1257454)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
Show InChI InChI=1S/C24H26F4N2O2/c1-15-8-10-17-19(6-5-7-20(17)30-15)29-14-23(31,24(26,27)28)13-22(2,3)18-12-16(25)9-11-21(18)32-4/h5-12,29,31H,13-14H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 2.51n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327337
PNG
(5-methoxy-2-(3-methyl-1-phenyl-4-(quinoxalin-6-yl)...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33)
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n/an/a 2.80n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 3.16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327325
PNG
(5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyraz...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(C)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31)
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n/an/a 3.16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416869
PNG
(CHEMBL1257572)
Show SMILES Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
Show InChI InChI=1S/C23H24F4N2O2/c1-14-7-9-16-18(5-4-6-19(16)29-14)28-13-22(31,23(25,26)27)12-21(2,3)17-11-15(24)8-10-20(17)30/h4-11,28,30-31H,12-13H2,1-3H3
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n/an/a 3.16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327333
PNG
(5-methoxy-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-toly...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34)
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n/an/a 3.20n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416869
PNG
(CHEMBL1257572)
Show SMILES Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
Show InChI InChI=1S/C23H24F4N2O2/c1-14-7-9-16-18(5-4-6-19(16)29-14)28-13-22(31,23(25,26)27)12-21(2,3)17-11-15(24)8-10-20(17)30/h4-11,28,30-31H,12-13H2,1-3H3
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n/an/a 5.01n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327335
PNG
(5-methyl-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl...)
Show SMILES Cc1nn(c(Nc2ccc(C)cc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C27H23N5O2/c1-16-8-10-21(20(14-16)27(33)34)30-26-25(19-9-11-22-23(15-19)29-13-12-28-22)18(3)31-32(26)24-7-5-4-6-17(24)2/h4-15,30H,1-3H3,(H,33,34)
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n/an/a 5.10n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416869
PNG
(CHEMBL1257572)
Show SMILES Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
Show InChI InChI=1S/C23H24F4N2O2/c1-14-7-9-16-18(5-4-6-19(16)29-14)28-13-22(31,23(25,26)27)12-21(2,3)17-11-15(24)8-10-20(17)30/h4-11,28,30-31H,12-13H2,1-3H3
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n/an/a 6.31n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 6.31n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416868
PNG
(CHEMBL1257453)
Show SMILES CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3
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n/an/a 6.31n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327339
PNG
(2-(1-(2-ethylphenyl)-3-methyl-4-(quinoxalin-6-yl)-...)
Show SMILES CCc1ccccc1-n1nc(C)c(c1Nc1ccc(OC)cc1C(O)=O)-c1ccc2nccnc2c1
Show InChI InChI=1S/C28H25N5O3/c1-4-18-7-5-6-8-25(18)33-27(31-22-12-10-20(36-3)16-21(22)28(34)35)26(17(2)32-33)19-9-11-23-24(15-19)30-14-13-29-23/h5-16,31H,4H2,1-3H3,(H,34,35)
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n/an/a 6.40n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327323
PNG
(2-(1-(2-chlorophenyl)-3-methyl-4-(quinoxalin-6-yl)...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2Cl)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H20ClN5O3/c1-15-24(16-7-9-21-22(13-16)29-12-11-28-21)25(32(31-15)23-6-4-3-5-19(23)27)30-20-10-8-17(35-2)14-18(20)26(33)34/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 7.30n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50201104
PNG
(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H22F4N2O5/c1-12-16-10-14(6-7-15(16)19(30)34-29-12)28-20(31)22(32,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)33-4/h5-10,32H,11H2,1-4H3,(H,28,31)
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n/an/a 7.94n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 7.94n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327336
PNG
(2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyraz...)
Show SMILES Cc1nn(c(Nc2ccccc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H21N5O2/c1-16-7-3-6-10-23(16)31-25(29-20-9-5-4-8-19(20)26(32)33)24(17(2)30-31)18-11-12-21-22(15-18)28-14-13-27-21/h3-15,29H,1-2H3,(H,32,33)
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n/an/a 8n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327340
PNG
(2-(4-(quinoxalin-6-yl)-1-o-tolyl-3-(trifluoromethy...)
Show SMILES Cc1ccccc1-n1nc(c(c1Nc1ccccc1C(O)=O)-c1ccc2nccnc2c1)C(F)(F)F
Show InChI InChI=1S/C26H18F3N5O2/c1-15-6-2-5-9-21(15)34-24(32-18-8-4-3-7-17(18)25(35)36)22(23(33-34)26(27,28)29)16-10-11-19-20(14-16)31-13-12-30-19/h2-14,32H,1H3,(H,35,36)
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n/an/a 9n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416870
PNG
(CHEMBL1257221)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H24F4N2O4/c1-13-17-10-15(6-7-16(17)20(30)33-29-13)28-12-22(31,23(25,26)27)11-21(2,3)18-9-14(24)5-8-19(18)32-4/h5-10,28,31H,11-12H2,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 10n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced coll...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50201104
PNG
(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H22F4N2O5/c1-12-16-10-14(6-7-15(16)19(30)34-29-12)28-20(31)22(32,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)33-4/h5-10,32H,11H2,1-4H3,(H,28,31)
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n/an/a 12.6n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 12.6n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327341
PNG
(2-(3-ethyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazo...)
Show SMILES CCc1nn(c(Nc2ccccc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C27H23N5O2/c1-3-20-25(18-12-13-22-23(16-18)29-15-14-28-22)26(30-21-10-6-5-9-19(21)27(33)34)32(31-20)24-11-7-4-8-17(24)2/h4-16,30H,3H2,1-2H3,(H,33,34)
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n/an/a 13n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416872
PNG
(CHEMBL1257342)
Show SMILES CC(C)(CC(O)(CNc1cccc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C23H23F4NO2/c1-21(2,18-12-16(24)10-11-20(18)29)13-22(30,23(25,26)27)14-28-19-9-5-7-15-6-3-4-8-17(15)19/h3-12,28-30H,13-14H2,1-2H3
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n/an/a 15.8n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50416870
PNG
(CHEMBL1257221)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H24F4N2O4/c1-13-17-10-15(6-7-16(17)20(30)33-29-13)28-12-22(31,23(25,26)27)11-21(2,3)18-9-14(24)5-8-19(18)32-4/h5-10,28,31H,11-12H2,1-4H3
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n/an/a 15.8n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327334
PNG
(5-chloro-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl...)
Show SMILES Cc1nn(c(Nc2ccc(Cl)cc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H20ClN5O2/c1-15-5-3-4-6-23(15)32-25(30-20-10-8-18(27)14-19(20)26(33)34)24(16(2)31-32)17-7-9-21-22(13-17)29-12-11-28-21/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416867
PNG
(CHEMBL1257343)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F
Show InChI InChI=1S/C23H24F4N2O2/c1-21(2,17-12-15(24)9-10-20(17)31-3)13-22(30,23(25,26)27)14-29-19-8-4-7-18-16(19)6-5-11-28-18/h4-12,29-30H,13-14H2,1-3H3
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n/an/a 19.9n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 19.9n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416868
PNG
(CHEMBL1257453)
Show SMILES CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3
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n/an/a 19.9n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 19.9n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416867
PNG
(CHEMBL1257343)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F
Show InChI InChI=1S/C23H24F4N2O2/c1-21(2,17-12-15(24)9-10-20(17)31-3)13-22(30,23(25,26)27)14-29-19-8-4-7-18-16(19)6-5-11-28-18/h4-12,29-30H,13-14H2,1-3H3
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n/an/a 25.1n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416873
PNG
(CHEMBL1257454)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
Show InChI InChI=1S/C24H26F4N2O2/c1-15-8-10-17-19(6-5-7-20(17)30-15)29-14-23(31,24(26,27)28)13-22(2,3)18-12-16(25)9-11-21(18)32-4/h5-12,29,31H,13-14H2,1-4H3
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n/an/a 25.1n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327332
PNG
(2-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methy...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc3OCCOc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C27H25N3O5/c1-16-6-4-5-7-22(16)30-26(28-21-10-9-19(33-3)15-20(21)27(31)32)25(17(2)29-30)18-8-11-23-24(14-18)35-13-12-34-23/h4-11,14-15,28H,12-13H2,1-3H3,(H,31,32)
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n/an/a 27n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 31.6n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327324
PNG
(2-(4-(4-acetylphenyl)-3-methyl-1-o-tolyl-1H-pyrazo...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(cc2)C(C)=O)c(c1)C(O)=O
Show InChI InChI=1S/C27H25N3O4/c1-16-7-5-6-8-24(16)30-26(28-23-14-13-21(34-4)15-22(23)27(32)33)25(17(2)29-30)20-11-9-19(10-12-20)18(3)31/h5-15,28H,1-4H3,(H,32,33)
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n/an/a 40n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 50.1n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8...


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 79.4n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50172022
PNG
(4-(5-Fluoro-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
Show InChI InChI=1S/C22H20F4N2O5/c1-11-15-9-13(5-6-14(15)18(30)33-28-11)27-19(31)21(32,22(24,25)26)10-20(2,3)16-8-12(23)4-7-17(16)29/h4-9,29,32H,10H2,1-3H3,(H,27,31)
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n/an/a 158n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant androgen receptor expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5835-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.125
BindingDB Entry DOI: 10.7270/Q26974V3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327331
PNG
(2-(4-(benzo[d][1,3]dioxol-5-yl)-3-methyl-1-o-tolyl...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc3OCOc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H23N3O5/c1-15-6-4-5-7-21(15)29-25(27-20-10-9-18(32-3)13-19(20)26(30)31)24(16(2)28-29)17-8-11-22-23(12-17)34-14-33-22/h4-13,27H,14H2,1-3H3,(H,30,31)
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n/an/a 231n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327330
PNG
(2-(4-(3,4-dimethoxyphenyl)-3-methyl-1-o-tolyl-1H-p...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(OC)c(OC)c2)c(c1)C(O)=O
Show InChI InChI=1S/C27H27N3O5/c1-16-8-6-7-9-22(16)30-26(28-21-12-11-19(33-3)15-20(21)27(31)32)25(17(2)29-30)18-10-13-23(34-4)24(14-18)35-5/h6-15,28H,1-5H3,(H,31,32)
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n/an/a 233n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327342
PNG
(2-(4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylam...)
Show SMILES Cc1ccccc1-n1ncc(c1Nc1ccccc1C(O)=O)-c1ccc2nccnc2c1
Show InChI InChI=1S/C25H19N5O2/c1-16-6-2-5-9-23(16)30-24(29-20-8-4-3-7-18(20)25(31)32)19(15-28-30)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32)
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n/an/a 277n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327328
PNG
(2-(4-(3,4-difluorophenyl)-3-methyl-1-o-tolyl-1H-py...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(F)c(F)c2)c(c1)C(O)=O
Show InChI InChI=1S/C25H21F2N3O3/c1-14-6-4-5-7-22(14)30-24(28-21-11-9-17(33-3)13-18(21)25(31)32)23(15(2)29-30)16-8-10-19(26)20(27)12-16/h4-13,28H,1-3H3,(H,31,32)
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n/an/a 294n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327329
PNG
(5-methoxy-2-(4-(4-methoxyphenyl)-3-methyl-1-o-toly...)
Show SMILES COc1ccc(cc1)-c1c(C)nn(c1Nc1ccc(OC)cc1C(O)=O)-c1ccccc1C
Show InChI InChI=1S/C26H25N3O4/c1-16-7-5-6-8-23(16)29-25(27-22-14-13-20(33-4)15-21(22)26(30)31)24(17(2)28-29)18-9-11-19(32-3)12-10-18/h5-15,27H,1-4H3,(H,30,31)
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n/an/a 306n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
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