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Compile Data Set for Download or QSAR

Found 227 hits with Last Name = 'locco' and Initial = 'l'   
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
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180469
PNG
(7-bromo-3-hydroxy-9-methoxy-4,8,10-trimethyl-6H-be...)
Show SMILES COc1c(C)c(Br)c2c(c1C)c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C17H15BrO4/c1-7-11(19)6-5-10-12-8(2)15(21-4)9(3)14(18)13(12)17(20)22-16(7)10/h5-6,19H,1-4H3
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n/an/a 1.15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185859
PNG
(9a-butyl-7-hydroxy-4-phenyl-1,2,9,9a-tetrahydroflu...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)c1ccccc1 |c:15|
Show InChI InChI=1S/C23H24O2/c1-2-3-12-23-13-11-20(25)21(16-7-5-4-6-8-16)22(23)19-10-9-18(24)14-17(19)15-23/h4-10,14,24H,2-3,11-13,15H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185836
PNG
(9a-butyl-7-hydroxy-4-iodo-1,2,9,9a-tetrahydrofluor...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(I)C(=O)CC2 |t:15|
Show InChI InChI=1S/C17H19IO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
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 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
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 1.35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185849
PNG
((9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...)
Show SMILES CCCC[C@]12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15|
Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185867
PNG
(9a-butyl-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-te...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)C(F)(F)F |c:15|
Show InChI InChI=1S/C18H19F3O2/c1-2-3-7-17-8-6-14(23)16(18(19,20)21)15(17)13-5-4-12(22)9-11(13)10-17/h4-5,9,22H,2-3,6-8,10H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185860
PNG
(9a-butyl-7-hydroxy-4-propyl-1,2,9,9a-tetrahydroflu...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(CCC)C(=O)CC2 |t:15|
Show InChI InChI=1S/C20H26O2/c1-3-5-10-20-11-9-18(22)17(6-4-2)19(20)16-8-7-15(21)12-14(16)13-20/h7-8,12,21H,3-6,9-11,13H2,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185845
PNG
(9a-butyl-7-hydroxy-4-(thiophen-2-yl)-1,2,9,9a-tetr...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(c1cccs1)C(=O)CC2 |t:15|
Show InChI InChI=1S/C21H22O2S/c1-2-3-9-21-10-8-17(23)19(18-5-4-11-24-18)20(21)16-7-6-15(22)12-14(16)13-21/h4-7,11-12,22H,2-3,8-10,13H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185851
PNG
((R,S)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15|
Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185859
PNG
(9a-butyl-7-hydroxy-4-phenyl-1,2,9,9a-tetrahydroflu...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)c1ccccc1 |c:15|
Show InChI InChI=1S/C23H24O2/c1-2-3-12-23-13-11-20(25)21(16-7-5-4-6-8-16)22(23)19-10-9-18(24)14-17(19)15-23/h4-10,14,24H,2-3,11-13,15H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180485
PNG
(6-ethyl-4,7,10-trimethyl-6H-benzo[c]chromene-3,8-d...)
Show SMILES CCC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)c(C)c12
Show InChI InChI=1S/C18H20O3/c1-5-15-17-10(3)14(20)8-9(2)16(17)12-6-7-13(19)11(4)18(12)21-15/h6-8,15,19-20H,5H2,1-4H3
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185856
PNG
(4-bromo-7-hydroxy-9a-phenyl-1,2,9,9a-tetrahydroflu...)
Show SMILES Oc1ccc2C3=C(Br)C(=O)CCC3(Cc2c1)c1ccccc1 |c:5|
Show InChI InChI=1S/C19H15BrO2/c20-18-16(22)8-9-19(13-4-2-1-3-5-13)11-12-10-14(21)6-7-15(12)17(18)19/h1-7,10,21H,8-9,11H2
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185839
PNG
(9a-butyl-4-(furan-2-yl)-7-hydroxy-1,2,9,9a-tetrahy...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(c1ccco1)C(=O)CC2 |t:15|
Show InChI InChI=1S/C21H22O3/c1-2-3-9-21-10-8-17(23)19(18-5-4-11-24-18)20(21)16-7-6-15(22)12-14(16)13-21/h4-7,11-12,22H,2-3,8-10,13H2,1H3
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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180488
PNG
(6-ethyl-4,7-dimethyl-6H-benzo[c]chromene-3,8-diol ...)
Show SMILES CCC1Oc2c(C)c(O)ccc2-c2ccc(O)c(C)c12
Show InChI InChI=1S/C17H18O3/c1-4-15-16-9(2)13(18)7-5-11(16)12-6-8-14(19)10(3)17(12)20-15/h5-8,15,18-19H,4H2,1-3H3
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180460
PNG
(3,8-dihydroxy-4,7-dimethyl-6H-benzo[c]chromen-6-on...)
Show SMILES Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc21
Show InChI InChI=1S/C15H12O4/c1-7-11(16)5-3-9-10-4-6-12(17)8(2)14(10)19-15(18)13(7)9/h3-6,16-17H,1-2H3
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185843
PNG
(4-bromo-7-hydroxy-9a-propyl-1,2,9,9a-tetrahydroflu...)
Show SMILES CCCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:14|
Show InChI InChI=1S/C16H17BrO2/c1-2-6-16-7-5-13(19)15(17)14(16)12-4-3-11(18)8-10(12)9-16/h3-4,8,18H,2,5-7,9H2,1H3
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n/an/a 4.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185855
PNG
(4-bromo-9a-ethyl-7-hydroxy-1,2,9,9a-tetrahydrofluo...)
Show SMILES CCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:13|
Show InChI InChI=1S/C15H15BrO2/c1-2-15-6-5-12(18)14(16)13(15)11-4-3-10(17)7-9(11)8-15/h3-4,7,17H,2,5-6,8H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185866
PNG
(9a-butyl-4-chloro-7-hydroxy-1,2,9,9a-tetrahydroflu...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(Cl)C(=O)CC2 |t:15|
Show InChI InChI=1S/C17H19ClO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180500
PNG
(3,8-dihydroxy-4,7,10-trimethyl-6H-benzo[c]chromen-...)
Show SMILES Cc1cc(O)c(C)c2c1c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C16H14O4/c1-7-6-12(18)8(2)14-13(7)10-4-5-11(17)9(3)15(10)20-16(14)19/h4-6,17-18H,1-3H3
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180456
PNG
(3,8-dihydroxy-1,4,7-trimethyl-6H-benzo[c]chromen-6...)
Show SMILES Cc1cc(O)c(C)c2oc(=O)c3c(C)c(O)ccc3c12
Show InChI InChI=1S/C16H14O4/c1-7-6-12(18)9(3)15-13(7)10-4-5-11(17)8(2)14(10)16(19)20-15/h4-6,17-18H,1-3H3
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180498
PNG
(4-ethyl-3,8-dihydroxy-7-methyl-6H-benzo[c]chromen-...)
Show SMILES CCc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc21
Show InChI InChI=1S/C16H14O4/c1-3-9-13(18)7-5-11-10-4-6-12(17)8(2)14(10)16(19)20-15(9)11/h4-7,17-18H,3H2,1-2H3
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180462
PNG
(6-ethyl-4,10-dimethyl-6H-benzo[c]chromene-3,8-diol...)
Show SMILES CCC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)cc12
Show InChI InChI=1S/C17H18O3/c1-4-15-13-8-11(18)7-9(2)16(13)12-5-6-14(19)10(3)17(12)20-15/h5-8,15,18-19H,4H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180513
PNG
(4,6,7-trimethyl-6H-benzo[c]chromene-3,8-diol | CHE...)
Show SMILES CC1Oc2c(C)c(O)ccc2-c2ccc(O)c(C)c12
Show InChI InChI=1S/C16H16O3/c1-8-13(17)6-4-11-12-5-7-14(18)9(2)16(12)19-10(3)15(8)11/h4-7,10,17-18H,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185845
PNG
(9a-butyl-7-hydroxy-4-(thiophen-2-yl)-1,2,9,9a-tetr...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(c1cccs1)C(=O)CC2 |t:15|
Show InChI InChI=1S/C21H22O2S/c1-2-3-9-21-10-8-17(23)19(18-5-4-11-24-18)20(21)16-7-6-15(22)12-14(16)13-21/h4-7,11-12,22H,2-3,8-10,13H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180465
PNG
(4,6,7,10-tetramethyl-6H-benzo[c]chromene-3,8-diol ...)
Show SMILES CC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)c(C)c12
Show InChI InChI=1S/C17H18O3/c1-8-7-14(19)9(2)16-11(4)20-17-10(3)13(18)6-5-12(17)15(8)16/h5-7,11,18-19H,1-4H3
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180464
PNG
(3-hydroxy-4,8-dimethyl-10-vinyl-6H-benzo[c]chromen...)
Show SMILES Cc1cc(C=C)c2c3ccc(O)c(C)c3oc(=O)c2c1
Show InChI InChI=1S/C17H14O3/c1-4-11-7-9(2)8-13-15(11)12-5-6-14(18)10(3)16(12)20-17(13)19/h4-8,18H,1H2,2-3H3
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185847
PNG
(7-hydroxy-4-methyl-9a-propyl-1,2,9,9a-tetrahydrofl...)
Show SMILES CCCC12Cc3cc(O)ccc3C1=C(C)C(=O)CC2 |t:14|
Show InChI InChI=1S/C17H20O2/c1-3-7-17-8-6-15(19)11(2)16(17)14-5-4-13(18)9-12(14)10-17/h4-5,9,18H,3,6-8,10H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180512
PNG
(1-methyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol...)
Show SMILES Cc1c(O)ccc-2c1CCc1cc(O)cc(C=C)c-21
Show InChI InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180471
PNG
(6-allyl-4,6,7,10-tetramethyl-6H-benzo[c]chromene-3...)
Show SMILES Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1OC2(C)CC=C
Show InChI InChI=1S/C20H22O3/c1-6-9-20(5)18-12(3)16(22)10-11(2)17(18)14-7-8-15(21)13(4)19(14)23-20/h6-8,10,21-22H,1,9H2,2-5H3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185864
PNG
(9a-butyl-4-ethyl-7-hydroxy-1,2,9,9a-tetrahydrofluo...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(CC)C(=O)CC2 |t:15|
Show InChI InChI=1S/C19H24O2/c1-3-5-9-19-10-8-17(21)15(4-2)18(19)16-7-6-14(20)11-13(16)12-19/h6-7,11,20H,3-5,8-10,12H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185862
PNG
(4-bromo-7-hydroxy-9a-methyl-1,2,9,9a-tetrahydroflu...)
Show SMILES CC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:12|
Show InChI InChI=1S/C14H13BrO2/c1-14-5-4-11(17)13(15)12(14)10-3-2-9(16)6-8(10)7-14/h2-3,6,16H,4-5,7H2,1H3
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n/an/a 13.4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180501
PNG
(7-ethyl-3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-...)
Show SMILES CCc1c(O)ccc2c3ccc(O)c(C)c3oc(=O)c12
Show InChI InChI=1S/C16H14O4/c1-3-9-13(18)7-4-10-11-5-6-12(17)8(2)15(11)20-16(19)14(9)10/h4-7,17-18H,3H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185848
PNG
(7-hydroxy-4-methyl-9a-phenyl-1,2,9,9a-tetrahydrofl...)
Show SMILES CC1=C2c3ccc(O)cc3CC2(CCC1=O)c1ccccc1 |c:1|
Show InChI InChI=1S/C20H18O2/c1-13-18(22)9-10-20(15-5-3-2-4-6-15)12-14-11-16(21)7-8-17(14)19(13)20/h2-8,11,21H,9-10,12H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185842
PNG
(4,9a-dibutyl-7-hydroxy-1,2,9,9a-tetrahydrofluoren-...)
Show SMILES CCCCC1=C2c3ccc(O)cc3CC2(CCCC)CCC1=O |c:4|
Show InChI InChI=1S/C21H28O2/c1-3-5-7-18-19(23)10-12-21(11-6-4-2)14-15-13-16(22)8-9-17(15)20(18)21/h8-9,13,22H,3-7,10-12,14H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185835
PNG
(4-(furan-2-yl)-7-hydroxy-9a-phenyl-1,2,9,9a-tetrah...)
Show SMILES Oc1ccc2C3=C(c4ccco4)C(=O)CCC3(Cc2c1)c1ccccc1 |c:5|
Show InChI InChI=1S/C23H18O3/c24-17-8-9-18-15(13-17)14-23(16-5-2-1-3-6-16)11-10-19(25)21(22(18)23)20-7-4-12-26-20/h1-9,12-13,24H,10-11,14H2
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185841
PNG
((R,S)-9a-butyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahy...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C)C(=O)CC2 |t:15|
Show InChI InChI=1S/C18H22O2/c1-3-4-8-18-9-7-16(20)12(2)17(18)15-6-5-14(19)10-13(15)11-18/h5-6,10,19H,3-4,7-9,11H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50083979
PNG
(CHEMBL540604 | N-(6-Amino-hexyl)-2-(4-oxo-2-phenet...)
Show SMILES NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(cc2c1=O)-c1ccccc1
Show InChI InChI=1S/C30H34N4O2/c31-19-9-1-2-10-20-32-29(35)22-34-28(18-15-23-11-5-3-6-12-23)33-27-17-16-25(21-26(27)30(34)36)24-13-7-4-8-14-24/h3-8,11-14,16-17,21H,1-2,9-10,15,18-20,22,31H2,(H,32,35)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor


Bioorg Med Chem Lett 10: 5-8 (2000)


BindingDB Entry DOI: 10.7270/Q2DV1KDR
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180478
PNG
(3-hydroxy-9-methoxy-4,8,10-trimethyl-6H-benzo[c]ch...)
Show SMILES COc1c(C)cc2c(c1C)c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C17H16O4/c1-8-7-12-14(10(3)15(8)20-4)11-5-6-13(18)9(2)16(11)21-17(12)19/h5-7,18H,1-4H3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180459
PNG
(4,7-dichloro-3,8-dihydroxy-10-methyl-6H-benzo[c]ch...)
Show SMILES Cc1cc(O)c(Cl)c2c1c1ccc(O)c(Cl)c1oc2=O
Show InChI InChI=1S/C14H8Cl2O4/c1-5-4-8(18)11(15)10-9(5)6-2-3-7(17)12(16)13(6)20-14(10)19/h2-4,17-18H,1H3
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185857
PNG
((S)-9a-butyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahydr...)
Show SMILES CCCC[C@]12Cc3cc(O)ccc3C1=C(C)C(=O)CC2 |t:15|
Show InChI InChI=1S/C18H22O2/c1-3-4-8-18-9-7-16(20)12(2)17(18)15-6-5-14(19)10-13(15)11-18/h5-6,10,19H,3-4,7-9,11H2,1-2H3/t18-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180490
PNG
(4,9-dichloro-3,8-dihydroxy-7-methyl-6H-benzo[c]chr...)
Show SMILES Cc1c(O)c(Cl)cc2c3ccc(O)c(Cl)c3oc(=O)c12
Show InChI InChI=1S/C14H8Cl2O4/c1-5-10-7(4-8(15)12(5)18)6-2-3-9(17)11(16)13(6)20-14(10)19/h2-4,17-18H,1H3
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180457
PNG
(3-hydroxy-4,8,10-trimethyl-6H-benzo[c]chromen-6-on...)
Show SMILES Cc1cc(C)c2c3ccc(O)c(C)c3oc(=O)c2c1
Show InChI InChI=1S/C16H14O3/c1-8-6-9(2)14-11-4-5-13(17)10(3)15(11)19-16(18)12(14)7-8/h4-7,17H,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50185837
PNG
(7-hydroxy-9a-isobutyl-4-methyl-1,2,9,9a-tetrahydro...)
Show SMILES CC(C)CC12Cc3cc(O)ccc3C1=C(C)C(=O)CC2 |t:15|
Show InChI InChI=1S/C18H22O2/c1-11(2)9-18-7-6-16(20)12(3)17(18)15-5-4-14(19)8-13(15)10-18/h4-5,8,11,19H,6-7,9-10H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 3489-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.098
BindingDB Entry DOI: 10.7270/Q2R2110X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180458
PNG
(7-ethyl-4-fluoro-3,8-dihydroxy-6H-benzo[c]chromen-...)
Show SMILES CCc1c(O)ccc2c3ccc(O)c(F)c3oc(=O)c12
Show InChI InChI=1S/C15H11FO4/c1-2-7-10(17)5-3-8-9-4-6-11(18)13(16)14(9)20-15(19)12(7)8/h3-6,17-18H,2H2,1H3
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180473
PNG
(4,9-dichloro-3,8-dihydroxy-7,10-dimethyl-6H-benzo[...)
Show SMILES Cc1c(Cl)c(O)c(C)c2c1c1ccc(O)c(Cl)c1oc2=O
Show InChI InChI=1S/C15H10Cl2O4/c1-5-9-7-3-4-8(18)12(17)14(7)21-15(20)10(9)6(2)13(19)11(5)16/h3-4,18-19H,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180489
PNG
(4,10-dimethyl-6-propyl-6H-benzo[c]chromene-3,8-dio...)
Show SMILES CCCC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)cc12
Show InChI InChI=1S/C18H20O3/c1-4-5-16-14-9-12(19)8-10(2)17(14)13-6-7-15(20)11(3)18(13)21-16/h6-9,16,19-20H,4-5H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50180515
PNG
(7,9-dibromo-3-hydroxy-4-methyl-6H-benzo[c]chromen-...)
Show SMILES Cc1c(O)ccc2c1oc(=O)c1c(Br)cc(Br)cc21
Show InChI InChI=1S/C14H8Br2O3/c1-6-11(17)3-2-8-9-4-7(15)5-10(16)12(9)14(18)19-13(6)8/h2-5,17H,1H3
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


Bioorg Med Chem Lett 16: 1468-72 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.057
BindingDB Entry DOI: 10.7270/Q2SX6CTN
More data for this
Ligand-Target Pair
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