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PubMed code 19606870

Compile data set for download or QSAR
Found 53 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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296936
PNG
(16-[(3-Fluorophenyl)methylidene]-17beta-hydroxy-4-...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H32FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3/b17-13+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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 29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296937
PNG
(16-[(3,5-Difluorophenyl)methylidene]-17beta-hydrox...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cc(F)cc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:31|
Show InChI InChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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 46n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296938
PNG
(16-(Phenylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccccc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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 225n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296935
PNG
(16alpha-(3-Fluorobenzyl)-17beta-hydroxy-4-methyl-4...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C[C@@H](Cc5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
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 240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296941
PNG
(16-(Pyridin-4-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccncc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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 320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296942
PNG
(16-(Pyridin-3-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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 3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296944
PNG
(16-[(2-cyclopropylpyrimidin-5-yl)methylidene]-17be...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(nc5)C5CC5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:33|
Show InChI InChI=1S/C27H35N3O2/c1-26-11-9-23(31)30(3)22(26)7-6-19-20(26)8-10-27(2)21(19)13-18(24(27)32)12-16-14-28-25(29-15-16)17-4-5-17/h9,11-12,14-15,17,19-22,24,32H,4-8,10,13H2,1-3H3/b18-12+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
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 4.65E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296945
PNG
(16-[(2-Methoxypyrimidin-5-yl)methylidene]-17beta-h...)
Show SMILES COc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H33N3O3/c1-24-10-8-21(29)28(3)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)30)11-15-13-26-23(31-4)27-14-15/h8,10-11,13-14,17-20,22,30H,5-7,9,12H2,1-4H3/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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 7.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296939
PNG
(16-(Methylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES C\C=C1/C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:13|
Show InChI InChI=1S/C21H31NO2/c1-5-13-12-16-14-6-7-17-20(2,11-9-18(23)22(17)4)15(14)8-10-21(16,3)19(13)24/h5,9,11,14-17,19,24H,6-8,10,12H2,1-4H3/b13-5+/t14-,15+,16+,17-,19+,20-,21+/m1/s1
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 8.05E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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 9.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296946
PNG
(16-[(2-Methylpyrimidin-5-yl)methylidene]-17beta-hy...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(C)nc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-20-18-5-6-21-24(2,10-8-22(29)28(21)4)19(18)7-9-25(20,3)23(17)30/h8,10-11,13-14,18-21,23,30H,5-7,9,12H2,1-4H3/b17-11+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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 1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296933
PNG
(16alpha-(Methyl)-17beta-hydroxy-4-methyl-4-aza-5al...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:12|
Show InChI InChI=1S/C20H31NO2/c1-12-11-15-13-5-6-16-19(2,10-8-17(22)21(16)4)14(13)7-9-20(15,3)18(12)23/h8,10,12-16,18,23H,5-7,9,11H2,1-4H3/t12-,13-,14+,15+,16-,18+,19-,20+/m1/s1
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 2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296947
PNG
(16-{[(2-Methylamino)pyrimidin-5-yl]methylidene}-17...)
Show SMILES CNc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H34N4O2/c1-24-10-8-21(30)29(4)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)31)11-15-13-27-23(26-3)28-14-15/h8,10-11,13-14,17-20,22,31H,5-7,9,12H2,1-4H3,(H,26,27,28)/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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 2.25E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296934
PNG
(16alpha-(Methoxymethyl)-17beta-hydroxy-4-methyl-4-...)
Show SMILES COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:14|
Show InChI InChI=1S/C21H33NO3/c1-20-10-8-18(23)22(3)17(20)6-5-14-15(20)7-9-21(2)16(14)11-13(12-25-4)19(21)24/h8,10,13-17,19,24H,5-7,9,11-12H2,1-4H3/t13-,14+,15-,16-,17+,19-,20+,21-/m0/s1
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 3.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50296932
PNG
((4aR,4bS,6aS,7S,9aS,9bR,11aR)-7-hydroxy-1,4a,6a-tr...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:21|
Show InChI InChI=1S/C19H29NO2/c1-18-11-9-17(22)20(3)15(18)6-4-12-13-5-7-16(21)19(13,2)10-8-14(12)18/h9,11-16,21H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
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 1.30E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50296932
PNG
((4aR,4bS,6aS,7S,9aS,9bR,11aR)-7-hydroxy-1,4a,6a-tr...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:21|
Show InChI InChI=1S/C19H29NO2/c1-18-11-9-17(22)20(3)15(18)6-4-12-13-5-7-16(21)19(13,2)10-8-14(12)18/h9,11-16,21H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296945
PNG
(16-[(2-Methoxypyrimidin-5-yl)methylidene]-17beta-h...)
Show SMILES COc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H33N3O3/c1-24-10-8-21(29)28(3)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)30)11-15-13-26-23(31-4)27-14-15/h8,10-11,13-14,17-20,22,30H,5-7,9,12H2,1-4H3/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296935
PNG
(16alpha-(3-Fluorobenzyl)-17beta-hydroxy-4-methyl-4...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C[C@@H](Cc5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296934
PNG
(16alpha-(Methoxymethyl)-17beta-hydroxy-4-methyl-4-...)
Show SMILES COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:14|
Show InChI InChI=1S/C21H33NO3/c1-20-10-8-18(23)22(3)17(20)6-5-14-15(20)7-9-21(2)16(14)11-13(12-25-4)19(21)24/h8,10,13-17,19,24H,5-7,9,11-12H2,1-4H3/t13-,14+,15-,16-,17+,19-,20+,21-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296936
PNG
(16-[(3-Fluorophenyl)methylidene]-17beta-hydroxy-4-...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H32FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3/b17-13+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296933
PNG
(16alpha-(Methyl)-17beta-hydroxy-4-methyl-4-aza-5al...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:12|
Show InChI InChI=1S/C20H31NO2/c1-12-11-15-13-5-6-16-19(2,10-8-17(22)21(16)4)14(13)7-9-20(15,3)18(12)23/h8,10,12-16,18,23H,5-7,9,11H2,1-4H3/t12-,13-,14+,15+,16-,18+,19-,20+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296947
PNG
(16-{[(2-Methylamino)pyrimidin-5-yl]methylidene}-17...)
Show SMILES CNc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H34N4O2/c1-24-10-8-21(30)29(4)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)31)11-15-13-27-23(26-3)28-14-15/h8,10-11,13-14,17-20,22,31H,5-7,9,12H2,1-4H3,(H,26,27,28)/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296939
PNG
(16-(Methylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES C\C=C1/C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:13|
Show InChI InChI=1S/C21H31NO2/c1-5-13-12-16-14-6-7-17-20(2,11-9-18(23)22(17)4)15(14)8-10-21(16,3)19(13)24/h5,9,11,14-17,19,24H,6-8,10,12H2,1-4H3/b13-5+/t14-,15+,16+,17-,19+,20-,21+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296937
PNG
(16-[(3,5-Difluorophenyl)methylidene]-17beta-hydrox...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cc(F)cc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:31|
Show InChI InChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296946
PNG
(16-[(2-Methylpyrimidin-5-yl)methylidene]-17beta-hy...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(C)nc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-20-18-5-6-21-24(2,10-8-22(29)28(21)4)19(18)7-9-25(20,3)23(17)30/h8,10-11,13-14,18-21,23,30H,5-7,9,12H2,1-4H3/b17-11+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296944
PNG
(16-[(2-cyclopropylpyrimidin-5-yl)methylidene]-17be...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(nc5)C5CC5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:33|
Show InChI InChI=1S/C27H35N3O2/c1-26-11-9-23(31)30(3)22(26)7-6-19-20(26)8-10-27(2)21(19)13-18(24(27)32)12-16-14-28-25(29-15-16)17-4-5-17/h9,11-12,14-15,17,19-22,24,32H,4-8,10,13H2,1-3H3/b18-12+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296942
PNG
(16-(Pyridin-3-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296938
PNG
(16-(Phenylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccccc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296941
PNG
(16-(Pyridin-4-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccncc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/a 129n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296940
PNG
(16-(Pyridin-2-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccccn5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-12-10-22(28)27(3)21(24)8-7-18-19(24)9-11-25(2)20(18)15-16(23(25)29)14-17-6-4-5-13-26-17/h4-6,10,12-14,18-21,23,29H,7-9,11,15H2,1-3H3/b16-14+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/a 292n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296948
PNG
(16-{[(Pyridin-2-yl)pyrimidin-5-yl]methylidene}-17b...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(nc5)-c5ccccn5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:36|
Show InChI InChI=1S/C29H34N4O2/c1-28-12-10-25(34)33(3)24(28)8-7-20-21(28)9-11-29(2)22(20)15-19(26(29)35)14-18-16-31-27(32-17-18)23-6-4-5-13-30-23/h4-6,10,12-14,16-17,20-22,24,26,35H,7-9,11,15H2,1-3H3/b19-14+/t20-,21+,22+,24-,26+,28-,29+/m1/s1
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n/an/a 715n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mineralocorticoid receptor

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of progesterone receptor

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296932
PNG
((4aR,4bS,6aS,7S,9aS,9bR,11aR)-7-hydroxy-1,4a,6a-tr...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:21|
Show InChI InChI=1S/C19H29NO2/c1-18-11-9-17(22)20(3)15(18)6-4-12-13-5-7-16(21)19(13,2)10-8-14(12)18/h9,11-16,21H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296937
PNG
(16-[(3,5-Difluorophenyl)methylidene]-17beta-hydrox...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cc(F)cc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:31|
Show InChI InChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296935
PNG
(16alpha-(3-Fluorobenzyl)-17beta-hydroxy-4-methyl-4...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C[C@@H](Cc5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296938
PNG
(16-(Phenylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccccc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296941
PNG
(16-(Pyridin-4-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccncc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/an/an/a 138n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296934
PNG
(16alpha-(Methoxymethyl)-17beta-hydroxy-4-methyl-4-...)
Show SMILES COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:14|
Show InChI InChI=1S/C21H33NO3/c1-20-10-8-18(23)22(3)17(20)6-5-14-15(20)7-9-21(2)16(14)11-13(12-25-4)19(21)24/h8,10,13-17,19,24H,5-7,9,11-12H2,1-4H3/t13-,14+,15-,16-,17+,19-,20+,21-/m0/s1
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n/an/an/an/a 612n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296933
PNG
(16alpha-(Methyl)-17beta-hydroxy-4-methyl-4-aza-5al...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:12|
Show InChI InChI=1S/C20H31NO2/c1-12-11-15-13-5-6-16-19(2,10-8-17(22)21(16)4)14(13)7-9-20(15,3)18(12)23/h8,10,12-16,18,23H,5-7,9,11H2,1-4H3/t12-,13-,14+,15+,16-,18+,19-,20+/m1/s1
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n/an/an/an/a 119n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50296942
PNG
(16-(Pyridin-3-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/an/an/a 62n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296946
PNG
(16-[(2-Methylpyrimidin-5-yl)methylidene]-17beta-hy...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(C)nc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-20-18-5-6-21-24(2,10-8-22(29)28(21)4)19(18)7-9-25(20,3)23(17)30/h8,10-11,13-14,18-21,23,30H,5-7,9,12H2,1-4H3/b17-11+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296939
PNG
(16-(Methylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES C\C=C1/C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:13|
Show InChI InChI=1S/C21H31NO2/c1-5-13-12-16-14-6-7-17-20(2,11-9-18(23)22(17)4)15(14)8-10-21(16,3)19(13)24/h5,9,11,14-17,19,24H,6-8,10,12H2,1-4H3/b13-5+/t14-,15+,16+,17-,19+,20-,21+/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296945
PNG
(16-[(2-Methoxypyrimidin-5-yl)methylidene]-17beta-h...)
Show SMILES COc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H33N3O3/c1-24-10-8-21(29)28(3)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)30)11-15-13-26-23(31-4)27-14-15/h8,10-11,13-14,17-20,22,30H,5-7,9,12H2,1-4H3/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296947
PNG
(16-{[(2-Methylamino)pyrimidin-5-yl]methylidene}-17...)
Show SMILES CNc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H34N4O2/c1-24-10-8-21(30)29(4)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)31)11-15-13-27-23(26-3)28-14-15/h8,10-11,13-14,17-20,22,31H,5-7,9,12H2,1-4H3,(H,26,27,28)/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
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n/an/an/an/a 5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296936
PNG
(16-[(3-Fluorophenyl)methylidene]-17beta-hydroxy-4-...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H32FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3/b17-13+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50296944
PNG
(16-[(2-cyclopropylpyrimidin-5-yl)methylidene]-17be...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(nc5)C5CC5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:33|
Show InChI InChI=1S/C27H35N3O2/c1-26-11-9-23(31)30(3)22(26)7-6-19-20(26)8-10-27(2)21(19)13-18(24(27)32)12-16-14-28-25(29-15-16)17-4-5-17/h9,11-12,14-15,17,19-22,24,32H,4-8,10,13H2,1-3H3/b18-12+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene ...

J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%