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Compile Data Set for Download or QSAR

Found 718 hits with Last Name = 'miller' and Initial = 'cp'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Androgen receptor


(Homo sapiens (Human))		BDBM50336997
PNG
(2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxa...)
Show SMILES C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
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 7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay

ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
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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 10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay

ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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 29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay

ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112830
PNG
(US8629167, 41)
Show SMILES C[C@@H](O)C(Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(F)c(O)c1 |r|
Show InChI InChI=1S/C19H16ClFN4O3/c1-9-13(6-7-14(22-3)16(9)20)23-17(10(2)26)19-25-24-18(28-19)11-4-5-12(21)15(27)8-11/h4-8,10,17,23,26-27H,1-2H3/t10-,17?/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112818
PNG
(US8629167, 29)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(O)c(F)c1 |r|
Show InChI InChI=1S/C19H16ClFN4O3/c1-9-13(5-6-14(22-3)16(9)20)23-17(10(2)26)19-25-24-18(28-19)11-4-7-15(27)12(21)8-11/h4-8,10,17,23,26-27H,1-2H3/t10-,17+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112828
PNG
(US8629167, 39)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C19H15ClF2N4O2/c1-9-14(6-7-15(23-3)16(9)20)24-17(10(2)27)19-26-25-18(28-19)11-4-5-12(21)13(22)8-11/h4-8,10,17,24,27H,1-2H3/t10-,17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112829
PNG
(US8629167, 40)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(F)c(O)c1 |r|
Show InChI InChI=1S/C19H16ClFN4O3/c1-9-13(6-7-14(22-3)16(9)20)23-17(10(2)26)19-25-24-18(28-19)11-4-5-12(21)15(27)8-11/h4-8,10,17,23,26-27H,1-2H3/t10-,17+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to progesterone receptor

ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112826
PNG
(US8629167, 37)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1S/C19H16Cl2N4O3/c1-9-13(5-6-14(22-3)16(9)21)23-17(10(2)26)19-25-24-18(28-19)11-4-7-15(27)12(20)8-11/h4-8,10,17,23,26-27H,1-2H3/t10-,17+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112824
PNG
(US8629167, 35)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H15ClF2N4O2/c1-9-15(6-3-11(8-23)16(9)20)24-17(10(2)27)19-26-25-18(28-19)13-5-4-12(21)7-14(13)22/h3-7,10,17,24,27H,1-2H3/t10-,17-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112819
PNG
(US8629167, 30)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1S/C19H16Cl2N4O3/c1-9-13(5-6-14(22-3)16(9)21)23-17(10(2)26)19-25-24-18(28-19)11-4-7-15(27)12(20)8-11/h4-8,10,17,23,26-27H,1-2H3/t10-,17-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50152609
PNG
(7-Bromo-2-(3-fluoro-4-hydroxy-phenyl)-benzofuran-5...)
Show SMILES Oc1cc(Br)c2oc(cc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C14H8BrFO3/c15-10-6-9(17)3-8-5-13(19-14(8)10)7-1-2-12(18)11(16)4-7/h1-6,17-18H
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n/an/a 0.350n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta

Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112797
PNG
(US8629167, 7)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1cccc(O)c1 |r|
Show InChI InChI=1S/C19H17ClN4O3/c1-10-14(7-8-15(21-3)16(10)20)22-17(11(2)25)19-24-23-18(27-19)12-5-4-6-13(26)9-12/h4-9,11,17,22,25-26H,1-2H3/t11-,17+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha

Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112805
PNG
(US8629167, 15)
Show SMILES Cc1c(N[C@@H](c2nnc(o2)-c2ccc(Cl)cc2)C(C)(C)O)ccc([N+]#[C-])c1Cl |r|
Show InChI InChI=1S/C20H18Cl2N4O2/c1-11-14(9-10-15(23-4)16(11)22)24-17(20(2,3)27)19-26-25-18(28-19)12-5-7-13(21)8-6-12/h5-10,17,24,27H,1-3H3/t17-/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50152616
PNG
(4-Bromo-2-(4-hydroxy-phenyl)-7-methoxy-benzofuran-...)
Show SMILES COc1cc(O)c(Br)c2cc(oc12)-c1ccc(O)cc1
Show InChI InChI=1S/C15H11BrO4/c1-19-13-7-11(18)14(16)10-6-12(20-15(10)13)8-2-4-9(17)5-3-8/h2-7,17-18H,1H3
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n/an/a 0.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta

Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112812
PNG
(US8629167, 23)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H16ClN5O2/c1-11-15(8-9-16(23-3)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-6-4-13(10-22)5-7-14/h4-9,12,18,24,27H,1-2H3/t12-,18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.720n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol

J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.720n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha

Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112853
PNG
(US8629167, 65)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c2sccc12)c1nnc(o1)-c1ccccc1 |r|
Show InChI InChI=1S/C20H16N4O2S/c1-12(25)17(20-24-23-19(26-20)13-6-4-3-5-7-13)22-15-8-9-16(21-2)18-14(15)10-11-27-18/h3-12,17,22,25H,1H3/t12-,17-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112852
PNG
(US8629167, 64)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c2sccc12)c1nnc(o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H15FN4O2S/c1-11(26)17(20-25-24-19(27-20)12-3-5-13(21)6-4-12)23-15-7-8-16(22-2)18-14(15)9-10-28-18/h3-11,17,23,26H,1H3/t11-,17-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM594883
PNG
(US11584756, Compound 2 | US11584756, Example S-2)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1ccc(Cl)cc1Cl)C(C)(C)O
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TBA

Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2K0786J
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112865
PNG
(US8629167, 78)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(NC(C)=O)cc1 |r|
Show InChI InChI=1S/C21H20ClN5O3/c1-11-16(9-10-17(23-4)18(11)22)25-19(12(2)28)21-27-26-20(30-21)14-5-7-15(8-6-14)24-13(3)29/h5-10,12,19,25,28H,1-3H3,(H,24,29)/t12-,19+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112867
PNG
(US8629167, 80)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C=C)c1nnc(o1)-c1ccc(cc1)[N+]#[C-] |r|
Show InChI InChI=1S/C21H16ClN5O2/c1-5-15-16(10-11-17(24-4)18(15)22)25-19(12(2)28)21-27-26-20(29-21)13-6-8-14(23-3)9-7-13/h5-12,19,25,28H,1H2,2H3/t12-,19+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112882
PNG
(US8629167, 95)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c2scc(Cl)c12)c1nnc(o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H14ClN5O2S/c1-11(28)18(21-27-26-20(29-21)13-5-3-12(9-23)4-6-13)25-15-7-8-16(24-2)19-17(15)14(22)10-30-19/h3-8,10-11,18,25,28H,1H3/t11-,18+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112836
PNG
(US8629167, 47)
Show SMILES CCc1c(N[C@H]([C@H](C)O)C2=NOC(O2)c2ccc(cc2)C#N)ccc(C#N)c1Cl |r,t:9|
Show InChI InChI=1S/C21H19ClN4O3/c1-3-16-17(9-8-15(11-24)18(16)22)25-19(12(2)27)20-26-29-21(28-20)14-6-4-13(10-23)5-7-14/h4-9,12,19,21,25,27H,3H2,1-2H3/t12-,19+,21?/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112841
PNG
(US8629167, 53)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C22H19ClN6O2/c1-13-17(9-10-18(24-3)19(13)23)26-20(14(2)30)22-28-27-21(31-22)15-5-7-16(8-6-15)29-12-4-11-25-29/h4-12,14,20,26,30H,1-2H3/t14-,20+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112842
PNG
(US8629167, 54)
Show SMILES CCc1c(N[C@H]([C@@H](C)O)c2nnc(o2)-c2ccc(cc2)[N+]#[C-])ccc([N+]#[C-])c1Cl |r|
Show InChI InChI=1S/C21H18ClN5O2/c1-5-15-16(10-11-17(24-4)18(15)22)25-19(12(2)28)21-27-26-20(29-21)13-6-8-14(23-3)9-7-13/h6-12,19,25,28H,5H2,1-2H3/t12-,19-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112851
PNG
(US8629167, 63)
Show SMILES C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c2sccc12)c1nnc(o1)-c1ccccc1 |r|
Show InChI InChI=1S/C20H16N4O2S/c1-12(25)17(20-24-23-19(26-20)13-6-4-3-5-7-13)22-15-8-9-16(21-2)18-14(15)10-11-27-18/h3-12,17,22,25H,1H3/t12-,17+/m0/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM112849
PNG
(US8629167, 61)
Show SMILES C[C@@H](O)[C@@H](Nc1ccc([N+]#[C-])c2sccc12)c1nnc(o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H15N5O2S/c1-12(27)18(24-16-7-8-17(23-2)19-15(16)9-10-29-19)21-26-25-20(28-21)14-5-3-13(11-22)4-6-14/h3-10,12,18,24,27H,1H3/t12-,18-/m1/s1
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Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...

US Patent US8629167 (2014)


BindingDB Entry DOI: 10.7270/Q2GT5KTX
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50152628
PNG
(2-(3-Fluoro-4-hydroxy-phenyl)-5-hydroxy-benzofuran...)
Show SMILES Oc1cc(C#N)c2oc(cc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C15H8FNO3/c16-12-5-8(1-2-13(12)19)14-6-9-3-11(18)4-10(7-17)15(9)20-14/h1-6,18-19H
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Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta

Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM594901
PNG
(US11584756, Compound 150 | US11584756, Example S-2...)
Show SMILES CNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O
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TBA

Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2K0786J
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Rattus norvegicus)		BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50166755
PNG
(5-Hydroxy-2-(4-hydroxy-phenyl)-3-methylsulfanyl-in...)
Show SMILES CSC1=C(C(=O)c2ccc(O)cc12)c1ccc(O)cc1 |t:2|
Show InChI InChI=1S/C16H12O3S/c1-20-16-13-8-11(18)6-7-12(13)15(19)14(16)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human estrogen receptor beta

Bioorg Med Chem Lett 15: 3137-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.013
BindingDB Entry DOI: 10.7270/Q25Q4VMB
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154059
PNG
(7-Bromo-2-(2-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)c(F)c1
Show InChI InChI=1S/C13H7BrFNO3/c14-9-3-7(18)5-11-12(9)19-13(16-11)8-2-1-6(17)4-10(8)15/h1-5,17-18H
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n/an/a 1.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154134
PNG
(2-(4-Hydroxy-phenyl)-7-propenyl-benzooxazol-5-ol |...)
Show SMILES C\C=C/c1cc(O)cc2nc(oc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H13NO3/c1-2-3-11-8-13(19)9-14-15(11)20-16(17-14)10-4-6-12(18)7-5-10/h2-9,18-19H,1H3/b3-2-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154078
PNG
(7-Bromo-2-(4-hydroxy-2-methyl-phenyl)-benzooxazol-...)
Show SMILES Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C14H10BrNO3/c1-7-4-8(17)2-3-10(7)14-16-12-6-9(18)5-11(15)13(12)19-14/h2-6,17-18H,1H3
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154137
PNG
(3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-...)
Show SMILES Oc1ccc2c(noc2c1)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
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n/an/a 1.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50152629
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzofuran-5-ol | CHE...)
Show SMILES Oc1ccc(cc1)-c1cc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C14H9BrO3/c15-12-7-11(17)5-9-6-13(18-14(9)12)8-1-3-10(16)4-2-8/h1-7,16-17H
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Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor alpha

Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50099587
PNG
(2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol

J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154048
PNG
(3-(5-Hydroxy-naphthalen-1-yl)-benzo[d]isoxazol-6-o...)
Show SMILES Oc1ccc2c(noc2c1)-c1cccc2c(O)cccc12
Show InChI InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-18-17(14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50152626
PNG
(7-Chloro-2-(4-hydroxy-phenyl)-benzofuran-5-ol | CH...)
Show SMILES Oc1ccc(cc1)-c1cc2cc(O)cc(Cl)c2o1
Show InChI InChI=1S/C14H9ClO3/c15-12-7-11(17)5-9-6-13(18-14(9)12)8-1-3-10(16)4-2-8/h1-7,16-17H
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta

Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Mus musculus)		BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Rattus norvegicus)		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50130177
PNG
(2,6,8-Trihydroxy-10,11-dioxa-benzo[b]fluoren-5-one...)
Show SMILES Oc1ccc2c(c1)oc1oc3cc(O)cc(O)c3c(=O)c21
Show InChI InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)

Bioorg Med Chem Lett 13: 2399-403 (2003)


BindingDB Entry DOI: 10.7270/Q2TB169D
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50166756
PNG
(3-Bromo-5-hydroxy-2-(4-hydroxy-phenyl)-inden-1-one...)
Show SMILES Oc1ccc(cc1)C1=C(Br)c2cc(O)ccc2C1=O |c:8|
Show InChI InChI=1S/C15H9BrO3/c16-14-12-7-10(18)5-6-11(12)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human estrogen receptor beta

Bioorg Med Chem Lett 15: 3137-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.013
BindingDB Entry DOI: 10.7270/Q25Q4VMB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM594911
PNG
(US11584756, Compound 159 | US11584756, Example S-3...)
Show SMILES CCNC(=O)c1cc2c(s1)c(cn(C)c2=O)-c1cc(ccc1Oc1ccc(F)cc1F)C(C)(C)O
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TBA

Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2K0786J
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20731
PNG
(4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1...)
Show SMILES Oc1ccc2c(noc2c1)-c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM594896
PNG
(US11584756, Compound 147 | US11584756, Example S-1...)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(NS(=O)(=O)CC)ccc1Oc1c(C)cccc1C
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TBA

Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2K0786J
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154140
PNG
(2-(2-Fluoro-4-hydroxy-phenyl)-7-vinyl-benzooxazol-...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(C=C)c3o2)c(F)c1
Show InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(19)7-13-14(8)20-15(17-13)11-4-3-9(18)6-12(11)16/h2-7,18-19H,1H2
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n/an/a 1.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand

J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
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