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Compile Data Set for Download or QSAR

Found 584 hits with Last Name = 'gougoutas' and Initial = 'jz'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM29321
PNG
(oxazolidin-2-imine, 6d)
Show SMILES [H][C@@]12[C@@H](O)CCN1\C(O[C@@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13-/m0/s1
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0.200 -54.8n/an/a 19n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29320
PNG
(BMS-665139 | oxazolidin-2-imine, 6c)
Show SMILES [H][C@@]12[C@@H](O)CCN1\C(O[C@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
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PubMed
0.300 -53.8n/an/a 0.200n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM29319
PNG
(oxazolidin-2-imine, 6b)
Show SMILES [H][C@]12CO\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@@H]2O |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12+/m1/s1
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0.300 -53.8n/an/a 14n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29323
PNG
(oxazolidin-2-imine, 6f)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13-/m1/s1
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0.300 -53.8n/an/a 1.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440220
PNG
(CHEMBL2426624)
Show SMILES CC([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18188
PNG
(4-[(1S,7aR)-1-hydroxy-7-methyl-5-oxo-2,3,5,7a-tetr...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)C(=C2C)c1ccc(C#N)c(Cl)c1C |r,c:10|
Show InChI InChI=1S/C16H15ClN2O2/c1-8-11(4-3-10(7-18)14(8)17)13-9(2)15-12(20)5-6-19(15)16(13)21/h3-4,12,15,20H,5-6H2,1-2H3/t12-,15+/m0/s1
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0.5 -52.6n/an/a 2n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440220
PNG
(CHEMBL2426624)
Show SMILES CC([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29324
PNG
(oxazolidin-2-imine, 6g)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@@H]2C(C)C)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C17H20ClN3O2/c1-9(2)16-15-13(22)6-7-21(15)17(23-16)20-12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/b20-17-/t13-,15+,16-/m1/s1
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0.700 -51.7n/an/a 3.70n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18183
PNG
(4-[(1S,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@H]2CC)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13+,15+/m0/s1
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0.700 -51.7n/an/a 2.60n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19202
PNG
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@](C)(O)c1ccsc1 |r,t:5|
Show InChI InChI=1S/C24H25FN2OS/c1-23-13-16-14-26-27(20-8-6-19(25)7-9-20)21(16)12-17(23)4-3-5-22(23)24(2,28)18-10-11-29-15-18/h6-12,14-15,22,28H,3-5,13H2,1-2H3/t22-,23-,24+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29318
PNG
(oxazolidin-2-imine, 6a)
Show SMILES [H][C@]12CO\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12-/m1/s1
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0.800 -51.4n/an/a 4.80n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18178
PNG
(4-[(1R,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13+/m0/s1
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0.900 -51.1n/an/a 2.5n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18177
PNG
(4-[(1S,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2CC)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15+/m0/s1
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0.900 -51.1n/an/a 1.80n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440216
PNG
(CHEMBL2426648)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1cccnc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H22N6OS/c1-25(2,23(32)29-24-30-27-16-33-24)22(17-7-4-3-5-8-17)18-10-11-21-19(13-18)14-28-31(21)20-9-6-12-26-15-20/h3-16,22H,1-2H3,(H,29,30,32)/t22-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18184
PNG
(4-[(1R,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12+,13-/m1/s1
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1 -50.9n/an/a 2.90n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303827
PNG
((S)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccccc1 |r,t:7|
Show InChI InChI=1S/C26H27FN2O/c1-25-16-29-17-28-24(18-11-13-21(27)14-12-18)22(29)15-20(25)9-6-10-23(25)26(2,30)19-7-4-3-5-8-19/h3-5,7-8,11-15,17,23,30H,6,9-10,16H2,1-2H3/t23-,25-,26+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303831
PNG
(3-((S)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1cccc(c1)C#N |r,t:7|
Show InChI InChI=1S/C27H26FN3O/c1-26-16-31-17-30-25(19-9-11-22(28)12-10-19)23(31)14-20(26)6-4-8-24(26)27(2,32)21-7-3-5-18(13-21)15-29/h3,5,7,9-14,17,24,32H,4,6,8,16H2,1-2H3/t24-,26-,27+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303813
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccsc1 |r,t:7|
Show InChI InChI=1S/C24H25FN2OS/c1-23-14-27-15-26-22(16-6-8-19(25)9-7-16)20(27)12-17(23)4-3-5-21(23)24(2,28)18-10-11-29-13-18/h6-13,15,21,28H,3-5,14H2,1-2H3/t21-,23-,24+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348410
PNG
(CHEMBL1801004)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H19N3O2S/c1-19(2,17(24)21-18-22-20-12-25-18)16(13-6-4-3-5-7-13)14-8-10-15(23)11-9-14/h3-12,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440230
PNG
(CHEMBL2426639)
Show SMILES CC(C)(C(Cc1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1
Show InChI InChI=1S/C27H24FN5OS/c1-27(2,25(34)31-26-32-29-17-35-26)23(14-18-6-4-3-5-7-18)19-8-13-24-20(15-19)16-30-33(24)22-11-9-21(28)10-12-22/h3-13,15-17,23H,14H2,1-2H3,(H,31,32,34)
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1.10n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
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 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
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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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
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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1.20n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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1.40 -50.0n/an/a 0.700n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303811
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES Cc1ccc(s1)[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1 |r,t:14|
Show InChI InChI=1S/C25H27FN2OS/c1-16-7-12-22(30-16)25(3,29)21-6-4-5-18-13-20-23(17-8-10-19(26)11-9-17)27-15-28(20)14-24(18,21)2/h7-13,15,21,29H,4-6,14H2,1-3H3/t21-,24-,25-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18176
PNG
(4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1
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1.5 -49.9n/an/a 5.20n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18176
PNG
(4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1
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1.60 -49.7n/an/a 5.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18180
PNG
(4-[(1R,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@@H]2CC)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13+,15-/m1/s1
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1.60 -49.7n/an/a 7.10n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440233
PNG
(CHEMBL2426636)
Show SMILES CCCC(c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(C)(C)C(=O)Nc1nncs1
Show InChI InChI=1S/C23H24FN5OS/c1-4-5-19(23(2,3)21(30)27-22-28-25-14-31-22)15-6-11-20-16(12-15)13-26-29(20)18-9-7-17(24)8-10-18/h6-14,19H,4-5H2,1-3H3,(H,27,28,30)
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1.70n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19223
PNG
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1csc2ccccc12 |r,t:5|
Show InChI InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26+,27+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440214
PNG
(CHEMBL2426650)
Show SMILES CC(C)(C(c1ccccc1)c1ccc2n(ncc2c1)-c1ccncc1)C(=O)Nc1nncs1
Show InChI InChI=1S/C25H22N6OS/c1-25(2,23(32)29-24-30-27-16-33-24)22(17-6-4-3-5-7-17)18-8-9-21-19(14-18)15-28-31(21)20-10-12-26-13-11-20/h3-16,22H,1-2H3,(H,29,30,32)
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1.90n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18181
PNG
(4-[(1S,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13-/m0/s1
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1.90 -49.3n/an/a 48n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29326
PNG
(guanidine derivative, 12)
Show SMILES [H][C@]12CN(C)\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r|
Show InChI InChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1
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1.90 -49.3n/an/a 44n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303810
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1 |r,t:14|
Show InChI InChI=1S/C25H27FN2OS/c1-16-11-12-30-23(16)25(3,29)21-6-4-5-18-13-20-22(17-7-9-19(26)10-8-17)27-15-28(20)14-24(18,21)2/h7-13,15,21,29H,4-6,14H2,1-3H3/t21-,24-,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303809
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccncc1 |r,t:7|
Show InChI InChI=1S/C25H26FN3O/c1-24-15-29-16-28-23(17-6-8-20(26)9-7-17)21(29)14-19(24)4-3-5-22(24)25(2,30)18-10-12-27-13-11-18/h6-14,16,22,30H,3-5,15H2,1-2H3/t22-,24-,25+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303808
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1cccnc1 |r,t:7|
Show InChI InChI=1S/C25H26FN3O/c1-24-15-29-16-28-23(17-8-10-20(26)11-9-17)21(29)13-18(24)5-3-7-22(24)25(2,30)19-6-4-12-27-14-19/h4,6,8-14,16,22,30H,3,5,7,15H2,1-2H3/t22-,24-,25+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303830
PNG
((S)-1-(4-Chlorophenyl)-1-((5aR,6S)-1-(4-fluorophen...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccc(Cl)cc1 |r,t:7|
Show InChI InChI=1S/C26H26ClFN2O/c1-25-15-30-16-29-24(17-6-12-21(28)13-7-17)22(30)14-19(25)4-3-5-23(25)26(2,31)18-8-10-20(27)11-9-18/h6-14,16,23,31H,3-5,15H2,1-2H3/t23-,25-,26+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303828
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES Cc1ccccc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1 |r,t:15|
Show InChI InChI=1S/C27H29FN2O/c1-18-7-4-5-9-22(18)27(3,31)24-10-6-8-20-15-23-25(19-11-13-21(28)14-12-19)29-17-30(23)16-26(20,24)2/h4-5,7,9,11-15,17,24,31H,6,8,10,16H2,1-3H3/t24-,26-,27+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303826
PNG
((S)-1-(4-Fluorophenyl)-1-((5aR,6S)-1-(4-fluorophen...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccc(F)cc1 |r,t:7|
Show InChI InChI=1S/C26H26F2N2O/c1-25-15-30-16-29-24(17-6-10-20(27)11-7-17)22(30)14-19(25)4-3-5-23(25)26(2,31)18-8-12-21(28)13-9-18/h6-14,16,23,31H,3-5,15H2,1-2H3/t23-,25-,26+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303824
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1cccs1 |r,t:7|
Show InChI InChI=1S/C24H25FN2OS/c1-23-14-27-15-26-22(16-8-10-18(25)11-9-16)19(27)13-17(23)5-3-6-20(23)24(2,28)21-7-4-12-29-21/h4,7-13,15,20,28H,3,5-6,14H2,1-2H3/t20-,23-,24-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18174
PNG
(4-[(7R,7aR)-7-hydroxy-3-oxo-hexahydro-1H-pyrrolo[1...)
Show SMILES [H][C@]12CN(C(=O)N1CC[C@H]2O)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1
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2 -49.2n/an/a 15n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303821
PNG
((R)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@@](O)(C1CCOCC1)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1 |r,t:14|
Show InChI InChI=1S/C25H31FN2O2/c1-24-15-28-16-27-23(17-6-8-20(26)9-7-17)21(28)14-19(24)4-3-5-22(24)25(2,29)18-10-12-30-13-11-18/h6-9,14,16,18,22,29H,3-5,10-13,15H2,1-2H3/t22-,24-,25+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM50287059
PNG
((S)-1-(2-Amino-3-methyl-pentanoyl)-pyrrolidine-2-c...)
Show SMILES CCC(C)C(N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)14-6-4-5-9(14)7-12/h8-10H,3-6,13H2,1-2H3/t8?,9-,10?/m0/s1
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2n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine Dipeptidylpeptidase IV.


J Med Chem 47: 2587-98 (2004)


Article DOI: 10.1021/jm049924d
BindingDB Entry DOI: 10.7270/Q2FT8MSQ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18186
PNG
(4-[(1S,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12+,13+/m1/s1
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2.20 -48.9n/an/a 2.10n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18175
PNG
(4-[(3aR,4R,6aS)-4-hydroxy-1-oxo-octahydrocyclopent...)
Show SMILES [H][C@]12CN(C(=O)[C@@]1([H])CC[C@H]2O)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H15ClN2O2/c1-8-12(4-2-9(6-17)14(8)16)18-7-11-10(15(18)20)3-5-13(11)19/h2,4,10-11,13,19H,3,5,7H2,1H3/t10-,11-,13+/m0/s1
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2.20 -48.9n/an/a 20n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18185
PNG
(4-[(1R,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@@H]2CC)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15-/m1/s1
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2.30 -48.8n/an/a 7.40n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29322
PNG
(oxazolidin-2-imine, 6e)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13+/m1/s1
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2.30 -48.8n/an/a 1.10n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440232
PNG
(CHEMBL2426637)
Show SMILES CC(C)C(c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(C)(C)C(=O)Nc1nncs1
Show InChI InChI=1S/C23H24FN5OS/c1-14(2)20(23(3,4)21(30)27-22-28-25-13-31-22)15-5-10-19-16(11-15)12-26-29(19)18-8-6-17(24)7-9-18/h5-14,20H,1-4H3,(H,27,28,30)
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2.40n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440220
PNG
(CHEMBL2426624)
Show SMILES CC([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303829
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES Cc1cccc(c1)[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1 |r,t:15|
Show InChI InChI=1S/C27H29FN2O/c1-18-6-4-8-21(14-18)27(3,31)24-9-5-7-20-15-23-25(19-10-12-22(28)13-11-19)29-17-30(23)16-26(20,24)2/h4,6,8,10-15,17,24,31H,5,7,9,16H2,1-3H3/t24-,26-,27+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303806
PNG
(4-((S)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccc(cc1)C#N |r,t:7|
Show InChI InChI=1S/C27H26FN3O/c1-26-16-31-17-30-25(19-8-12-22(28)13-9-19)23(31)14-21(26)4-3-5-24(26)27(2,32)20-10-6-18(15-29)7-11-20/h6-14,17,24,32H,3-5,16H2,1-2H3/t24-,26-,27+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
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