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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 245.2
BDBM121407
Wt: 245.2
BDBM121408
Wt: 259.2
BDBM121421
Wt: 259.2
BDBM121422
Wt: 255.3
BDBM121424
Wt: 255.3
BDBM121431
Wt: 255.3
BDBM121436
Wt: 259.2
BDBM121439
Wt: 241.2
BDBM121441
Wt: 268.2
BDBM50069068
Wt: 255.3
BDBM50398058
Wt: 210.2
BDBM50110750
Wt: 266.7
BDBM50145860
Wt: 264.7
BDBM50145863
Wt: 264.7
BDBM50145862
Displayed 1 to 15 (of 935 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 38 hits in this display   
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))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against Androgen receptor transfected into COS cells


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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50n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competiti...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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104n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-progesterone from human progesterone receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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355n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1
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448n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1
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462n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sci...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
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872n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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952n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competit...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1
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1.22E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
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1.45E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1
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1.84E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1
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2.39E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sci...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
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>6.02E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sci...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1
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>7.01E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity (IC50) against human androgen receptor (hAR) in cotransfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50398058
PNG
(CHEMBL2181933 | US8722709, 24)
Show SMILES Cc1ccccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H17N3O/c1-11-4-2-3-5-13(11)7-6-12-8-9-17-14(10-12)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)
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n/an/a 7.10n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50398058
PNG
(CHEMBL2181933 | US8722709, 24)
Show SMILES Cc1ccccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H17N3O/c1-11-4-2-3-5-13(11)7-6-12-8-9-17-14(10-12)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled Dexamethasone from human mineralocorticoid receptor expressed in baculovirus infected insect cell lysate after 60 mins ...


J Med Chem 55: 7957-66 (2012)


Article DOI: 10.1021/jm300806c
BindingDB Entry DOI: 10.7270/Q2QC04N3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50398058
PNG
(CHEMBL2181933 | US8722709, 24)
Show SMILES Cc1ccccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H17N3O/c1-11-4-2-3-5-13(11)7-6-12-8-9-17-14(10-12)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Competitive antagonist activity at human mineralocorticoid receptor expressed in MR-UAS-bla HEK 293T cells assessed as inhibition of aldosterone-indu...


J Med Chem 55: 7957-66 (2012)


Article DOI: 10.1021/jm300806c
BindingDB Entry DOI: 10.7270/Q2QC04N3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121421
PNG
(US8722709, 25)
Show SMILES NC(=O)Nc1cc(CCc2ccc(F)cc2)ccn1
Show InChI InChI=1S/C14H14FN3O/c15-12-5-3-10(4-6-12)1-2-11-7-8-17-13(9-11)18-14(16)19/h3-9H,1-2H2,(H3,16,17,18,19)
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n/an/a 30n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121431
PNG
(US8722709, 35)
Show SMILES CC(Cc1ccnc(NC(N)=O)c1)c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-11(13-5-3-2-4-6-13)9-12-7-8-17-14(10-12)18-15(16)19/h2-8,10-11H,9H2,1H3,(H3,16,17,18,19)
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n/an/a 33n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121441
PNG
(US8722709, 45)
Show SMILES NC(=O)Nc1cc(CCc2ccccc2)ccn1
Show InChI InChI=1S/C14H15N3O/c15-14(18)17-13-10-12(8-9-16-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,15,16,17,18)
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n/an/a 37n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121439
PNG
(US8722709, 43)
Show SMILES NC(=O)Nc1cc(CCc2ccccc2F)ccn1
Show InChI InChI=1S/C14H14FN3O/c15-12-4-2-1-3-11(12)6-5-10-7-8-17-13(9-10)18-14(16)19/h1-4,7-9H,5-6H2,(H3,16,17,18,19)
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n/an/a 76n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121436
PNG
(US8722709, 40)
Show SMILES Cc1cccc(CCc2ccnc(NC(N)=O)c2)c1
Show InChI InChI=1S/C15H17N3O/c1-11-3-2-4-12(9-11)5-6-13-7-8-17-14(10-13)18-15(16)19/h2-4,7-10H,5-6H2,1H3,(H3,16,17,18,19)
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n/an/a 78n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121422
PNG
(US8722709, 26)
Show SMILES NC(=O)Nc1cc(CCc2cccc(F)c2)ccn1
Show InChI InChI=1S/C14H14FN3O/c15-12-3-1-2-10(8-12)4-5-11-6-7-17-13(9-11)18-14(16)19/h1-3,6-9H,4-5H2,(H3,16,17,18,19)
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n/an/a 86n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121424
PNG
(US8722709, 28)
Show SMILES Cc1ccc(CCc2ccnc(NC(N)=O)c2)cc1
Show InChI InChI=1S/C15H17N3O/c1-11-2-4-12(5-3-11)6-7-13-8-9-17-14(10-13)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)
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n/an/a 480n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity against hPR in cotransfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121408
PNG
(US8722709, 11)
Show SMILES CC(C)n1nccc1-c1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C12H15N5O/c1-8(2)17-10(4-6-15-17)9-3-5-14-11(7-9)16-12(13)18/h3-8H,1-2H3,(H3,13,14,16,18)
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n/an/a 1.80E+3n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121407
PNG
(US8722709, 10)
Show SMILES CCCn1nccc1-c1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C12H15N5O/c1-2-7-17-10(4-6-15-17)9-3-5-14-11(8-9)16-12(13)18/h3-6,8H,2,7H2,1H3,(H3,13,14,16,18)
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n/an/a 7.90E+3n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity against Glucocorticoid receptor in cotransfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity against hMR in cotransfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity against Estrogen receptor in co-transfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1
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n/an/an/an/a 0.0398n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50145860
PNG
(CHEMBL3764446)
Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1
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n/an/an/an/a 74n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50069068
PNG
((R)-2-Methyl-5-trifluoromethyl-1,2,3,8-tetrahydro-...)
Show SMILES C[C@@H]1Cc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O/c1-6-2-7-3-8-9(13(14,15)16)4-12(19)18-11(8)5-10(7)17-6/h3-6,17H,2H2,1H3,(H,18,19)/t6-/m1/s1
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n/an/an/an/a 168n/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonistic activity (EC50) against human androgen receptor (hAR) in cotransfected CV-1 cell


Bioorg Med Chem Lett 8: 745-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00107-3
BindingDB Entry DOI: 10.7270/Q2XS5THG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50145863
PNG
(CHEMBL3764185)
Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
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n/an/an/an/a 0.499n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transacti...


J Med Chem 59: 750-5 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01168
BindingDB Entry DOI: 10.7270/Q2H70HQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)