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Compile Data Set for Download or QSAR

Found 1142 hits Enz. Inhib. hit(s) with Target = 'Mineralocorticoid Receptor (MR)'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50228080
PNG
(2',15'-dimethyl-5,5'-dioxo-(9'R)-spiro[tetrahydrof...)
Show SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by ...


J Nat Prod 72: 1944-8 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013412
PNG
(CHEMBL3263752)
Show SMILES COc1nc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C23H24N4O3/c1-14-11-17(8-7-16(14)13-24)27-21(15-5-3-4-6-15)12-20(26-27)19-10-9-18(23(28)29)22(25-19)30-2/h7-11,15,21H,3-6,12H2,1-2H3,(H,28,29)/t21-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324200
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES COc1cc(ccc1C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C23H22ClN3O3/c1-30-22-10-15(23(28)29)7-9-18(22)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)/t21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013430
PNG
(CHEMBL3263768)
Show SMILES COc1nc(ccc1C(=O)Nc1nnn[nH]1)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C24H25N9O2/c1-14-11-17(8-7-16(14)13-25)33-21(15-5-3-4-6-15)12-20(30-33)19-10-9-18(23(26-19)35-2)22(34)27-24-28-31-32-29-24/h7-11,15,21H,3-6,12H2,1-2H3,(H2,27,28,29,31,32,34)/t21-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50398059
PNG
(CHEMBL2181932)
Show SMILES Cc1c(cn(CCO)c1-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor


J Med Chem 55: 7957-66 (2012)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013422
PNG
(CHEMBL3263760)
Show SMILES COc1nc(ccc1C(N)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C23H25N5O2/c1-14-11-17(8-7-16(14)13-24)28-21(15-5-3-4-6-15)12-20(27-28)19-10-9-18(22(25)29)23(26-19)30-2/h7-11,15,21H,3-6,12H2,1-2H3,(H2,25,29)/t21-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013428
PNG
(CHEMBL3263766)
Show SMILES COc1nc(ccc1C(=O)NS(C)(=O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C24H27N5O4S/c1-15-12-18(9-8-17(15)14-25)29-22(16-6-4-5-7-16)13-21(27-29)20-11-10-19(24(26-20)33-2)23(30)28-34(3,31)32/h8-12,16,22H,4-7,13H2,1-3H3,(H,28,30)/t22-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013426
PNG
(CHEMBL3263764)
Show SMILES CNC(=O)c1ccc(nc1OC)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)n1
Show InChI InChI=1S/C23H26N6O2/c1-14-16(13-24)8-11-21(26-14)29-20(15-6-4-5-7-15)12-19(28-29)18-10-9-17(22(30)25-2)23(27-18)31-3/h8-11,15,20H,4-7,12H2,1-3H3,(H,25,30)/t20-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM150275
PNG
(US8987239, A | US9034856, A)
Show SMILES C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1
Show InChI InChI=1/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/s2
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n/an/a 3.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the abil...


US Patent US9034856 (2015)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50318295
PNG
(CHEMBL1097751 | tert-Butyl (4R)-4-(2-Chloro-4-fluo...)
Show SMILES CC1=NC(C)=C([C@@H](C1C#N)c1ccc(F)cc1Cl)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H20ClFN2O2/c1-10-14(9-22)17(13-7-6-12(21)8-15(13)20)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,14,17H,1-5H3/t14?,17-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor act...


J Med Chem 53: 4300-4 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013424
PNG
(CHEMBL3263762)
Show SMILES COc1nc(ccc1C(=O)N(C)C)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C25H29N5O2/c1-16-13-19(10-9-18(16)15-26)30-23(17-7-5-6-8-17)14-22(28-30)21-12-11-20(24(27-21)32-4)25(31)29(2)3/h9-13,17,23H,5-8,14H2,1-4H3/t23-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324215
PNG
((+/-)-(3SR,3aRS)-2-(4-Cyano-3-methylphenyl)-3-cycl...)
Show SMILES Cc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1
Show InChI InChI=1S/C25H25N3O2/c1-15-12-20(9-6-19(15)14-26)28-24(16-4-2-3-5-16)22-11-7-17-13-18(25(29)30)8-10-21(17)23(22)27-28/h6,8-10,12-13,16,22,24H,2-5,7,11H2,1H3,(H,29,30)/t22-,24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013429
PNG
(CHEMBL3263767)
Show SMILES COc1nc(ccc1C(=O)NS(C)(=O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)n1
Show InChI InChI=1S/C23H26N6O4S/c1-14-16(13-24)8-11-21(25-14)29-20(15-6-4-5-7-15)12-19(27-29)18-10-9-17(23(26-18)33-2)22(30)28-34(3,31)32/h8-11,15,20H,4-7,12H2,1-3H3,(H,28,30)/t20-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013425
PNG
(CHEMBL3263763)
Show SMILES COc1nc(ccc1C(N)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)n1
Show InChI InChI=1S/C22H24N6O2/c1-13-15(12-23)7-10-20(25-13)28-19(14-5-3-4-6-14)11-18(27-28)17-9-8-16(21(24)29)22(26-17)30-2/h7-10,14,19H,3-6,11H2,1-2H3,(H2,24,29)/t19-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013419
PNG
(CHEMBL3263757)
Show SMILES CCOc1nc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C24H26N4O3/c1-3-31-23-19(24(29)30)10-11-20(26-23)21-13-22(16-6-4-5-7-16)28(27-21)18-9-8-17(14-25)15(2)12-18/h8-12,16,22H,3-7,13H2,1-2H3,(H,29,30)/t22-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013412
PNG
(CHEMBL3263752)
Show SMILES COc1nc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C23H24N4O3/c1-14-11-17(8-7-16(14)13-24)27-21(15-5-3-4-6-15)12-20(26-27)19-10-9-18(23(28)29)22(25-19)30-2/h7-11,15,21H,3-6,12H2,1-2H3,(H,28,29)/t21-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121444
PNG
(US8722709, 48)
Show SMILES Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
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US Patent
n/an/a 4.70n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM158519
PNG
(US9034856, 7)
Show SMILES CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@]21OCC=C1
Show InChI InChI=1/C22H30O2/c1-2-21-11-8-18-17-7-5-16(23)14-15(17)4-6-19(18)20(21)9-12-22(21)10-3-13-24-22/h3,10,14,17-20H,2,4-9,11-13H2,1H3/t17-,18+,19+,20-,21-,22-/s2
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n/an/a 5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the abil...


US Patent US9034856 (2015)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324201
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES CCOc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H24ClN3O3/c1-2-31-23-11-16(8-10-19(23)24(29)30)21-13-22(15-5-3-4-6-15)28(27-21)18-9-7-17(14-26)20(25)12-18/h7-12,15,22H,2-6,13H2,1H3,(H,29,30)/t22-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324216
PNG
((+/-)-(3SR,3aRS)-2-(4-Cyano-3-methoxyphenyl)-3-cyc...)
Show SMILES COc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1
Show InChI InChI=1S/C25H25N3O3/c1-31-22-13-19(9-6-18(22)14-26)28-24(15-4-2-3-5-15)21-11-7-16-12-17(25(29)30)8-10-20(16)23(21)27-28/h6,8-10,12-13,15,21,24H,2-5,7,11H2,1H3,(H,29,30)/t21-,24-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

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



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)

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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013416
PNG
(CHEMBL3263754)
Show SMILES COc1nc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)n1
Show InChI InChI=1S/C22H23N5O3/c1-13-15(12-23)7-10-20(24-13)27-19(14-5-3-4-6-14)11-18(26-27)17-9-8-16(22(28)29)21(25-17)30-2/h7-10,14,19H,3-6,11H2,1-2H3,(H,28,29)/t19-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50024849
PNG
(CHEMBL3337825)
Show SMILES Cc1nn(CCCC(F)(F)F)c(c1-c1ccc2OCC(=O)Nc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H19F4N3O2/c1-13-20(15-5-8-18-17(11-15)27-19(30)12-31-18)21(14-3-6-16(23)7-4-14)29(28-13)10-2-9-22(24,25)26/h3-8,11H,2,9-10,12H2,1H3,(H,27,30)
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n/an/a 8.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting


Bioorg Med Chem 22: 5428-45 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013413
PNG
(CHEMBL3263750)
Show SMILES COc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C24H25N3O3/c1-15-11-19(9-7-18(15)14-25)27-22(16-5-3-4-6-16)13-21(26-27)17-8-10-20(24(28)29)23(12-17)30-2/h7-12,16,22H,3-6,13H2,1-2H3,(H,28,29)/t22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324117
PNG
(CHEMBL1215552 | Methyl 2-((1H-Imidazol-1-yl)methyl...)
Show SMILES COC(=O)C1=C(Cn2ccnc2)N=C(C)C(C#N)C1c1ccc(F)cc1Cl
Show InChI InChI=1S/C19H16ClFN4O2/c1-11-14(8-22)17(13-4-3-12(21)7-15(13)20)18(19(26)27-2)16(24-11)9-25-6-5-23-10-25/h3-7,10,14,17H,9H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay


J Med Chem 53: 5970-8 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324210
PNG
((+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-cycl...)
Show SMILES OC(=O)c1ccc2C3=NN([C@@H](C4CCCC4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a 9.27n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activit...


J Med Chem 53: 6947-53 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013427
PNG
(CHEMBL3263765)
Show SMILES COc1nc(ccc1C(=O)N(C)C)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)n1
Show InChI InChI=1S/C24H28N6O2/c1-15-17(14-25)9-12-22(26-15)30-21(16-7-5-6-8-16)13-20(28-30)19-11-10-18(23(27-19)32-4)24(31)29(2)3/h9-12,16,21H,5-8,13H2,1-4H3/t21-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121413
PNG
(US8722709, 16)
Show SMILES NC(=O)Nc1cc(ccn1)-c1ccnn1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN5O/c16-11-1-3-12(4-2-11)21-13(6-8-19-21)10-5-7-18-14(9-10)20-15(17)22/h1-9H,(H3,17,18,20,22)
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n/an/a 9.40n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM238166
PNG
(US9394291, 7)
Show SMILES NC(=O)C[C@H]1COc2cc(Br)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1
Show InChI InChI=1/C19H16BrN3O5/c20-11-2-3-14-16(6-11)27-8-12(7-17(21)24)23(14)19(26)10-1-4-15-13(5-10)22-18(25)9-28-15/h1-6,12H,7-9H2,(H2,21,24)(H,22,25)/t12-/s2
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n/an/a 9.5n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Test A1: Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at...


US Patent US9394291 (2016)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50024859
PNG
(CHEMBL3337831)
Show SMILES Cc1nn(CCC(C)(F)F)c(c1-c1ccc2OCC(=O)Nc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F3N3O2/c1-13-20(15-5-8-18-17(11-15)26-19(29)12-30-18)21(14-3-6-16(23)7-4-14)28(27-13)10-9-22(2,24)25/h3-8,11H,9-10,12H2,1-2H3,(H,26,29)
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting


Bioorg Med Chem 22: 5428-45 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50318296
PNG
((R)-Ethyl 5-Cyano-6-methyl-2-propyl-4-quinolin-4-y...)
Show SMILES CCCC1=C([C@@H](C(C#N)C(C)=N1)c1ccnc2ccccc12)C(=O)OCC
Show InChI InChI=1S/C22H23N3O2/c1-4-8-19-21(22(26)27-5-2)20(17(13-23)14(3)25-19)16-11-12-24-18-10-7-6-9-15(16)18/h6-7,9-12,17,20H,4-5,8H2,1-3H3/t17?,20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor act...


J Med Chem 53: 4300-4 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM238167
PNG
(US9394291, 8 | US9394291, 8a | US9394291, 8b)
Show SMILES CNC(=O)CC1COc2cc(Br)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1
Show InChI InChI=1/C20H18BrN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Test A1: Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at...


US Patent US9394291 (2016)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121428
PNG
(US8722709, 32)
Show SMILES CC(Cc1ccnc(NC(N)=O)c1)c1ccccc1C
Show InChI InChI=1S/C16H19N3O/c1-11-5-3-4-6-14(11)12(2)9-13-7-8-18-15(10-13)19-16(17)20/h3-8,10,12H,9H2,1-2H3,(H3,17,18,19,20)
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n/an/a 11n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50228080
PNG
(2',15'-dimethyl-5,5'-dioxo-(9'R)-spiro[tetrahydrof...)
Show SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay


Bioorg Med Chem Lett 23: 4388-92 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50228080
PNG
(2',15'-dimethyl-5,5'-dioxo-(9'R)-spiro[tetrahydrof...)
Show SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay


Bioorg Med Chem Lett 24: 1681-4 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50013414
PNG
(CHEMBL3263751)
Show SMILES CCOc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1
Show InChI InChI=1S/C25H27N3O3/c1-3-31-24-13-18(9-11-21(24)25(29)30)22-14-23(17-6-4-5-7-17)28(27-22)20-10-8-19(15-26)16(2)12-20/h8-13,17,23H,3-7,14H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay


J Med Chem 57: 4273-88 (2014)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50359651
PNG
(CHEMBL1929041)
Show SMILES Cc1cc(F)ccc1-n1nc(cc1-c1cc(Cl)c2OCC(=O)Nc2c1)C(F)(F)F
Show InChI InChI=1S/C19H12ClF4N3O2/c1-9-4-11(21)2-3-14(9)27-15(7-16(26-27)19(22,23)24)10-5-12(20)18-13(6-10)25-17(28)8-29-18/h2-7H,8H2,1H3,(H,25,28)
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting


J Med Chem 54: 8616-31 (2011)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM238163
PNG
(US9394291, 6 | US9394291, 6a | US9394291, 6b)
Show SMILES CNC(=O)CC1COc2cc(Cl)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1
Show InChI InChI=1/C20H18ClN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Test A1: Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at...


US Patent US9394291 (2016)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121427
PNG
(US8722709, 31)
Show SMILES NC(=O)Nc1cc(CC(c2ccccc2)c2ccccc2)ccn1
Show InChI InChI=1S/C20H19N3O/c21-20(24)23-19-14-15(11-12-22-19)13-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H3,21,22,23,24)
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n/an/a 13n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50228080
PNG
(2',15'-dimethyl-5,5'-dioxo-(9'R)-spiro[tetrahydrof...)
Show SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324202
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES OCCCOc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C25H26ClN3O4/c26-21-13-19(8-6-18(21)15-27)29-23(16-4-1-2-5-16)14-22(28-29)17-7-9-20(25(31)32)24(12-17)33-11-3-10-30/h6-9,12-13,16,23,30H,1-5,10-11,14H2,(H,31,32)/t23-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM121440
PNG
(US8722709, 44)
Show SMILES NC(=O)Nc1cc(CCc2ccccc2C(F)(F)F)ccn1
Show InChI InChI=1S/C15H14F3N3O/c16-15(17,18)12-4-2-1-3-11(12)6-5-10-7-8-20-13(9-10)21-14(19)22/h1-4,7-9H,5-6H2,(H3,19,20,21,22)
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n/an/a 13n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50324199
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES COc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O3/c1-30-22-10-15(7-9-18(22)23(28)29)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)/t21-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay


J Med Chem 53: 5979-6002 (2010)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50437578
PNG
(CHEMBL2407646)
Show SMILES COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)C3CCCCC3)C2=O)cc(OC)c1
Show InChI InChI=1S/C28H34N2O6/c1-19(22-12-8-5-9-13-22)30-26(32)28(36-27(30)33,17-20-10-6-4-7-11-20)25(31)29-18-21-14-23(34-2)16-24(15-21)35-3/h4,6-7,10-11,14-16,19,22H,5,8-9,12-13,17-18H2,1-3H3,(H,29,31)/t19-,28-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay


Bioorg Med Chem Lett 23: 4388-92 (2013)

More data for this
Ligand-Target Pair
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