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PubMed code 24630411

Compile data set for download or QSAR
Found 38 hits of Enzyme Inhibition Constant Data   
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
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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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n/an/a 39n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009625
PNG
(CHEMBL3234850)
Show SMILES COc1cc(OC)cc(c1)-c1cnc([nH]1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C29H27N3O5/c1-19(21-12-8-5-9-13-21)32-27(33)29(37-28(32)34,17-20-10-6-4-7-11-20)26-30-18-25(31-26)22-14-23(35-2)16-24(15-22)36-3/h4-16,18-19H,17H2,1-3H3,(H,30,31)/t19-,29-/m1/s1
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n/an/a 68n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a 82n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009635
PNG
(CHEMBL3234861)
Show SMILES COc1cc(OC)nc(n1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C26H23N5O6/c1-16(18-12-8-5-9-13-18)31-24(32)26(37-25(31)33,15-17-10-6-4-7-11-17)23-30-29-22(36-23)21-27-19(34-2)14-20(28-21)35-3/h4-14,16H,15H2,1-3H3/t16-,26-/m1/s1
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n/an/a 130n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009631
PNG
(CHEMBL3234856)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(Cc2ccccc2)o1)c1ccccc1
Show InChI InChI=1S/C27H23N3O4/c1-19(22-15-9-4-10-16-22)30-25(31)27(34-26(30)32,18-21-13-7-3-8-14-21)24-29-28-23(33-24)17-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3/t19-,27-/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009587
PNG
(CHEMBL3234847)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1ncc(Cc2ccccc2)o1)c1ccccc1
Show InChI InChI=1S/C28H24N2O4/c1-20(23-15-9-4-10-16-23)30-26(31)28(34-27(30)32,18-22-13-7-3-8-14-22)25-29-19-24(33-25)17-21-11-5-2-6-12-21/h2-16,19-20H,17-18H2,1H3/t20-,28-/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009588
PNG
(CHEMBL3234848)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1ncc([nH]1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H23N3O3/c1-19(21-13-7-3-8-14-21)30-25(31)27(33-26(30)32,17-20-11-5-2-6-12-20)24-28-18-23(29-24)22-15-9-4-10-16-22/h2-16,18-19H,17H2,1H3,(H,28,29)/t19-,27-/m1/s1
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n/an/a 240n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50318300
PNG
(CHEMBL1095097 | EPLERENONE | SC-66110)
Show SMILES COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13
Show InChI InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
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n/an/a 244n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009633
PNG
(CHEMBL3234859)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)-c1cc(F)cc(F)c1)c1ccccc1
Show InChI InChI=1S/C26H19F2N3O4/c1-16(18-10-6-3-7-11-18)31-24(32)26(35-25(31)33,15-17-8-4-2-5-9-17)23-30-29-22(34-23)19-12-20(27)14-21(28)13-19/h2-14,16H,15H2,1H3/t16-,26-/m1/s1
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n/an/a 270n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009589
PNG
(CHEMBL3234849)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1ncc(Cc2ccccc2)[nH]1)c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c1-20(23-15-9-4-10-16-23)31-26(32)28(34-27(31)33,18-22-13-7-3-8-14-22)25-29-19-24(30-25)17-21-11-5-2-6-12-21/h2-16,19-20H,17-18H2,1H3,(H,29,30)/t20-,28-/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009630
PNG
(CHEMBL3234855)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H21N3O4/c1-18(20-13-7-3-8-14-20)29-24(30)26(33-25(29)31,17-19-11-5-2-6-12-19)23-28-27-22(32-23)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3/t18-,26-/m1/s1
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n/an/a 380n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009636
PNG
(CHEMBL3234862)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(CC2CC2)o1)c1ccccc1
Show InChI InChI=1S/C24H23N3O4/c1-16(19-10-6-3-7-11-19)27-22(28)24(31-23(27)29,15-18-8-4-2-5-9-18)21-26-25-20(30-21)14-17-12-13-17/h2-11,16-17H,12-15H2,1H3/t16-,24-/m1/s1
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n/an/a 470n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009627
PNG
(CHEMBL3234852)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(Cc2ccccc2)[nH]1)c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c1-19(22-15-9-4-10-16-22)31-25(32)27(34-26(31)33,18-21-13-7-3-8-14-21)24-28-23(29-30-24)17-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,28,29,30)/t19-,27-/m1/s1
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n/an/a 660n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009629
PNG
(CHEMBL3234854)
Show SMILES COc1cc(OC)cc(c1)-c1nnc([nH]1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H26N4O5/c1-18(20-12-8-5-9-13-20)32-26(33)28(37-27(32)34,17-19-10-6-4-7-11-19)25-29-24(30-31-25)21-14-22(35-2)16-23(15-21)36-3/h4-16,18H,17H2,1-3H3,(H,29,30,31)/t18-,28-/m1/s1
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n/an/a 670n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009586
PNG
(CHEMBL3234846)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1ncc(o1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H22N2O4/c1-19(21-13-7-3-8-14-21)29-25(30)27(33-26(29)31,17-20-11-5-2-6-12-20)24-28-18-23(32-24)22-15-9-4-10-16-22/h2-16,18-19H,17H2,1H3/t19-,27-/m1/s1
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n/an/a 1.11E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009628
PNG
(CHEMBL3234853)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc([nH]1)-c1ccc(Cl)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C26H20Cl2N4O3/c1-16(18-10-6-3-7-11-18)32-24(33)26(35-25(32)34,15-17-8-4-2-5-9-17)23-29-22(30-31-23)19-12-13-20(27)21(28)14-19/h2-14,16H,15H2,1H3,(H,29,30,31)/t16-,26-/m1/s1
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n/an/a 1.32E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009626
PNG
(CHEMBL3234851)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc([nH]1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H22N4O3/c1-18(20-13-7-3-8-14-20)30-24(31)26(33-25(30)32,17-19-11-5-2-6-12-19)23-27-22(28-29-23)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,27,28,29)/t18-,26-/m1/s1
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n/an/a 1.44E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009634
PNG
(CHEMBL3234860)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)-c1ccncc1)c1ccccc1
Show InChI InChI=1S/C25H20N4O4/c1-17(19-10-6-3-7-11-19)29-23(30)25(33-24(29)31,16-18-8-4-2-5-9-18)22-28-27-21(32-22)20-12-14-26-15-13-20/h2-15,17H,16H2,1H3/t17-,25-/m1/s1
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n/an/a 1.53E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009585
PNG
(CHEMBL3234845)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nc(co1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H22N2O4/c1-19(21-13-7-3-8-14-21)29-25(30)27(33-26(29)31,17-20-11-5-2-6-12-20)24-28-23(18-32-24)22-15-9-4-10-16-22/h2-16,18-19H,17H2,1H3/t19-,27-/m1/s1
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n/an/a 1.70E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of progesterone receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of progesterone receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50437638
PNG
(CHEMBL2407661)
Show SMILES O=C(NCc1ccccc1)[C@@]1(Cc2ccccc2)OC(=O)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C25H22N2O4/c28-22(26-17-20-12-6-2-7-13-20)25(16-19-10-4-1-5-11-19)23(29)27(24(30)31-25)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,26,28)/t25-/m1/s1
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n/an/a 6.00E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50009632
PNG
(CHEMBL3234857)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)-c1ccc(Cl)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C26H19Cl2N3O4/c1-16(18-10-6-3-7-11-18)31-24(32)26(35-25(31)33,15-17-8-4-2-5-9-17)23-30-29-22(34-23)19-12-13-20(27)21(28)14-19/h2-14,16H,15H2,1H3/t16-,26-/m1/s1
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n/an/a 6.74E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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n/an/a>1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50009584
PNG
(CHEMBL3234863)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nnc(o1)C1(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
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n/an/a>1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50009583
PNG
(CHEMBL3234858)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
Show InChI InChI=1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
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MMDB

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2014.02.057
BindingDB Entry DOI: 10.7270/Q2N87C9H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%