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Compile Data Set for Download or QSAR

Found 580 hits with Last Name = 'collini' and Initial = 'm'   
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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50067536
PNG
(5-Hydroxy-2,4-dimethyl-8-[2'-(1H-tetrazol-5-yl)-bi...)
Show SMILES Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c2n1
Show InChI InChI=1S/C23H19N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-11,31H,12H2,1-2H3,(H,26,27,28,29)
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n/an/a 0.170n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.

J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50471877
PNG
(CHEMBL135574)
Show SMILES Cc1nc(CO)nc2n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c(=O)cc(O)c12
Show InChI InChI=1S/C23H19N7O3/c1-13-21-18(32)10-20(33)30(23(21)25-19(12-31)24-13)11-14-6-8-15(9-7-14)16-4-2-3-5-17(16)22-26-28-29-27-22/h2-10,31-32H,11-12H2,1H3,(H,26,27,28,29)
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n/an/a 0.410n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.

J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
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
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)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method

Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
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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n/an/a 1.10n/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


(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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n/an/a 1.20n/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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50040439
PNG
(2,4-Dimethyl-8-[2'-(1H-tetrazol-5-yl)-biphenyl-4-y...)
Show SMILES Cc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c2n1
Show InChI InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.

J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470071
PNG
(CHEMBL150507)
Show SMILES CCc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C24H23N7O/c1-3-21-25-15(2)18-12-13-22(32)31(24(18)26-21)14-16-8-10-17(11-9-16)19-6-4-5-7-20(19)23-27-29-30-28-23/h4-11H,3,12-14H2,1-2H3,(H,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
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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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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470073
PNG
(CHEMBL153188)
Show SMILES CCCc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C25H25N7O/c1-3-6-22-26-16(2)19-13-14-23(33)32(25(19)27-22)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)24-28-30-31-29-24/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,28,29,30,31)
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n/an/a 1.40n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
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))		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 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))		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


(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


(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 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


(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


(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


(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


(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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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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470063
PNG
(CHEMBL152957)
Show SMILES CCCc1nc(C)nc2N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)C(=O)CCc12
Show InChI InChI=1S/C25H25N7O/c1-3-6-22-21-13-14-23(33)32(25(21)27-16(2)26-22)15-17-9-11-18(12-10-17)19-7-4-5-8-20(19)24-28-30-31-29-24/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,28,29,30,31)
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta [154-461]


(Homo sapiens (Human))		BDBM20001
PNG
(2-{4-[({3-[3-benzyl-8-(trifluoromethyl)quinolin-4-...)
Show SMILES OC(=O)Cc1ccc(CNc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C32H25F3N2O2/c33-32(34,35)28-11-5-10-27-30(25(20-37-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)36-19-23-14-12-22(13-15-23)17-29(38)39/h1-15,18,20,36H,16-17,19H2,(H,38,39)
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n/an/a 1.90n/a 33n/an/a7.44



Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...

J Med Chem 49: 6151-4 (2006)


Article DOI: 10.1021/jm0609566
BindingDB Entry DOI: 10.7270/Q20863KH
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)		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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to rat ER alpha 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))		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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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))		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 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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305501
PNG
(CHEMBL590098 | ethyl 4-(3-(3-(methylsulfonyl)pheno...)
Show SMILES CCOC(=O)c1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO5S/c1-3-34-25(31)21-15-30-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,32)33/h4-15H,3H2,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method

Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50227161
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES OC(=O)Cc1ccc(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C36H27F3N2O2/c37-36(38,39)31-15-7-14-30-34(27(22-41-35(30)31)18-23-8-2-1-3-9-23)26-11-6-10-24(19-26)21-40-32-17-16-25(20-33(42)43)28-12-4-5-13-29(28)32/h1-17,19,22,40H,18,20-21H2,(H,42,43)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta

Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50227146
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES Cc1cc(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)c(C)cc1CC(O)=O
Show InChI InChI=1S/C34H29F3N2O2/c1-21-15-30(22(2)14-26(21)18-31(40)41)38-19-24-10-6-11-25(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta

Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50227163
PNG
(2-(4-((3-(3-benzoyl-8-(trifluoromethyl)quinolin-5-...)
Show SMILES CC#CCC(C(O)=O)c1ccc(COc2cccc(c2)-c2ccc(c3ncc(cc23)C(=O)c2ccccc2)C(F)(F)F)cc1 |w:4.3|
Show InChI InChI=1S/C36H26F3NO4/c1-2-3-12-30(35(42)43)24-15-13-23(14-16-24)22-44-28-11-7-10-26(19-28)29-17-18-32(36(37,38)39)33-31(29)20-27(21-40-33)34(41)25-8-5-4-6-9-25/h4-11,13-21,30H,12,22H2,1H3,(H,42,43)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta

Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM20000
PNG
(2-(4-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES OC(=O)Cc1ccc(COc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta

Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		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
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))		BDBM50152617
PNG
(CHEMBL360385 | [4-Bromo-5-hydroxy-2-(4-hydroxy-phe...)
Show SMILES Oc1ccc(cc1)-c1cc2c(Br)c(O)cc(CC#N)c2o1
Show InChI InChI=1S/C16H10BrNO3/c17-15-12-8-14(9-1-3-11(19)4-2-9)21-16(12)10(5-6-18)7-13(15)20/h1-4,7-8,19-20H,5H2
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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
Estrogen receptor beta


(Rattus norvegicus)		BDBM50154084
PNG
(7-Bromo-2-(3-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1cc(Br)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C13H7BrFNO3/c14-8-4-7(17)5-10-12(8)19-13(16-10)6-1-2-11(18)9(15)3-6/h1-5,17-18H
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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))		BDBM20734
PNG
(4-chloro-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-...)
Show SMILES Oc1ccc2c(noc2c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C13H8ClNO4/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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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
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method

Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50227157
PNG
(2-(4-((3-(3-benzoyl-8-(trifluoromethyl)quinolin-5-...)
Show SMILES OC(=O)C(CC#C)(CC#C)c1ccc(COc2cccc(c2)-c2ccc(c3ncc(cc23)C(=O)c2ccccc2)C(F)(F)F)cc1
Show InChI InChI=1S/C38H26F3NO4/c1-3-19-37(20-4-2,36(44)45)29-15-13-25(14-16-29)24-46-30-12-8-11-27(21-30)31-17-18-33(38(39,40)41)34-32(31)22-28(23-42-34)35(43)26-9-6-5-7-10-26/h1-2,5-18,21-23H,19-20,24H2,(H,44,45)
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Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRalpha

Bioorg Med Chem Lett 18: 54-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.013
BindingDB Entry DOI: 10.7270/Q2N879JT
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta [154-461]


(Homo sapiens (Human))		BDBM20000
PNG
(2-(4-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES OC(=O)Cc1ccc(COc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)
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Wyeth Research



Assay Description
Binding reaction was initiated by adding a dilution series of test compound in tracer solution to LXR-coated flash plates. Each concentration of test...

J Med Chem 49: 6151-4 (2006)


Article DOI: 10.1021/jm0609566
BindingDB Entry DOI: 10.7270/Q20863KH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154132
PNG
(2-(2,6-Difluoro-4-hydroxy-phenyl)-7-vinyl-benzooxa...)
Show SMILES Oc1cc(F)c(-c2nc3cc(O)cc(C=C)c3o2)c(F)c1
Show InChI InChI=1S/C15H9F2NO3/c1-2-7-3-8(19)6-12-14(7)21-15(18-12)13-10(16)4-9(20)5-11(13)17/h2-6,19-20H,1H2
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n/an/a 2.20n/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))		BDBM50152624
PNG
(5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBO...)
Show SMILES Oc1ccc(cc1)-c1cc2cc(O)cc(C#N)c2o1
Show InChI InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
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n/an/a 2.20n/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		3D
3D Structure (crystal)
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470065
PNG
(CHEMBL348472)
Show SMILES CC(C)c1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C25H25N7O/c1-15(2)23-26-16(3)19-12-13-22(33)32(25(19)27-23)14-17-8-10-18(11-9-17)20-6-4-5-7-21(20)24-28-30-31-29-24/h4-11,15H,12-14H2,1-3H3,(H,28,29,30,31)
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n/an/a 2.20n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50305499
PNG
(4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluo...)
Show SMILES CS(=O)(=O)c1cccc(Oc2cccc(c2)-c2c(cnc3c(cccc23)C(F)(F)F)C#N)c1
Show InChI InChI=1S/C24H15F3N2O3S/c1-33(30,31)19-8-3-7-18(12-19)32-17-6-2-5-15(11-17)22-16(13-28)14-29-23-20(22)9-4-10-21(23)24(25,26)27/h2-12,14H,1H3
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n/an/a 2.20n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method

Bioorg Med Chem Lett 20: 689-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.062
BindingDB Entry DOI: 10.7270/Q2W66KV8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Rattus norvegicus)		BDBM50154057
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-5-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)ccc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H
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n/an/a 2.20n/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
Estrogen receptor


(Mus musculus)		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 2.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha 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)
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50471878
PNG
(CHEMBL337067)
Show SMILES Cc1nc(C)c2C(O)CC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C23H21N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-10,19,31H,11-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.

J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470068
PNG
(CHEMBL152958)
Show SMILES CCc1nc(C)nc2N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)C(=O)CCc12
Show InChI InChI=1S/C24H23N7O/c1-3-21-20-12-13-22(32)31(24(20)26-15(2)25-21)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)23-27-29-30-28-23/h4-11H,3,12-14H2,1-2H3,(H,27,28,29,30)
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n/an/a 2.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Mus musculus)		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 2.30n/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		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50154064
PNG
(2-(2-Fluoro-4-hydroxy-phenyl)-5-hydroxy-benzooxazo...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(C#N)c3o2)c(F)c1
Show InChI InChI=1S/C14H7FN2O3/c15-11-4-8(18)1-2-10(11)14-17-12-5-9(19)3-7(6-16)13(12)20-14/h1-5,18-19H
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n/an/a 2.40n/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
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