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Compile Data Set for Download or QSAR

Found 133 hits with Last Name = 'cama' and Initial = 'ld'   
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))		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


(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)
PBP2A


(Staphylococcus aureus)		BDBM50217404
PNG
(CHEMBL348278)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(C3=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:23|
Show InChI InChI=1S/C23H20N2O6/c1-10-15(19(23(30)31)25-18(10)16(11(2)26)22(25)29)9-24-20(27)13-7-3-5-12-6-4-8-14(17(12)13)21(24)28/h3-8,10-11,16,18,26H,9H2,1-2H3,(H,30,31)/p-1/t10-,11+,16+,18+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217406
PNG
(CHEMBL351921)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4c(ccc5ccccc45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H20N2O7S/c1-10-14(19(22(28)29)24-18(10)16(11(2)25)21(24)27)9-23-20(26)17-13-6-4-3-5-12(13)7-8-15(17)32(23,30)31/h3-8,10-11,16,18,25H,9H2,1-2H3,(H,28,29)/p-1/t10-,11+,16+,18+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
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
PBP2A


(Staphylococcus aureus)		BDBM50217407
PNG
(CHEMBL161482)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(c45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H20N2O7S/c1-10-14(19(22(28)29)24-18(10)16(11(2)25)21(24)27)9-23-20(26)13-7-3-5-12-6-4-8-15(17(12)13)32(23,30)31/h3-8,10-11,16,18,25H,9H2,1-2H3,(H,28,29)/p-1/t10-,11+,16+,18+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
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))		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
PBP2A


(Staphylococcus aureus)		BDBM50217403
PNG
(CHEMBL161759)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3c4cccc5cccc(N(C)S3(=O)=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H23N3O6S/c1-11-14(20(22(28)29)25-19(11)17(12(2)26)21(25)27)10-24-16-9-5-7-13-6-4-8-15(18(13)16)23(3)32(24,30)31/h4-9,11-12,17,19,26H,10H2,1-3H3,(H,28,29)/p-1/t11-,12+,17+,19+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
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))		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))		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))		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))		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
PBP2A


(Staphylococcus aureus)		BDBM50217402
PNG
(CHEMBL157932)
Show SMILES [Na+].[H][C@]1([C@@H](C)O)C(=O)N2C(C([O-])=O)=C(CN3Cc4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@]12[H] |t:11|
Show InChI InChI=1S/C22H22N2O6S/c1-11-15(20(22(27)28)24-19(11)18(12(2)25)21(24)26)9-23-10-16-14-6-4-3-5-13(14)7-8-17(16)31(23,29)30/h3-8,11-12,18-19,25H,9-10H2,1-2H3,(H,27,28)/p-1/t11-,12+,18+,19+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
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))		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))		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
PBP2A


(Staphylococcus aureus)		BDBM50217405
PNG
(CHEMBL159153)
Show SMILES [Na+].[H][C@]1([C@@H](C)O)C(=O)N2C(C([O-])=O)=C(CN3Cc4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@]12[H] |t:11|
Show InChI InChI=1S/C22H22N2O6S/c1-11-15(20(22(27)28)24-19(11)17(12(2)25)21(24)26)10-23-9-14-7-3-5-13-6-4-8-16(18(13)14)31(23,29)30/h3-8,11-12,17,19,25H,9-10H2,1-2H3,(H,27,28)/p-1/t11-,12+,17+,19+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50180511
PNG
(4,6,10-trimethyl-6H-benzo[c]chromene-3,8-diol | CH...)
Show SMILES CC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)cc12
Show InChI InChI=1S/C16H16O3/c1-8-6-11(17)7-13-10(3)19-16-9(2)14(18)5-4-12(16)15(8)13/h4-7,10,17-18H,1-3H3
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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
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
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50180506
PNG
(8-bromo-9-(but-1-enyl)-3-hydroxy-4-methyl-6H-benzo...)
Show SMILES CC\C=C\c1cc2c3ccc(O)c(C)c3oc(=O)c2cc1Br
Show InChI InChI=1S/C18H15BrO3/c1-3-4-5-11-8-13-12-6-7-16(20)10(2)17(12)22-18(21)14(13)9-15(11)19/h4-9,20H,3H2,1-2H3/b5-4+
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n/an/a 26n/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))		BDBM50180496
PNG
(3,8-dihydroxy-1,4-dimethyl-6H-benzo[c]chromen-6-on...)
Show SMILES Cc1cc(O)c(C)c2oc(=O)c3cc(O)ccc3c12
Show InChI InChI=1S/C15H12O4/c1-7-5-12(17)8(2)14-13(7)10-4-3-9(16)6-11(10)15(18)19-14/h3-6,16-17H,1-2H3
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n/an/a 27n/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))		BDBM50180474
PNG
(10-allyl-3-hydroxy-4,8-dimethyl-6H-benzo[c]chromen...)
Show SMILES Cc1cc(CC=C)c2c3ccc(O)c(C)c3oc(=O)c2c1
Show InChI InChI=1S/C18H16O3/c1-4-5-12-8-10(2)9-14-16(12)13-6-7-15(19)11(3)17(13)21-18(14)20/h4,6-9,19H,1,5H2,2-3H3
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n/an/a 35n/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))		BDBM50180491
PNG
(10-bromo-3-hydroxy-4,8-dimethyl-6H-benzo[c]chromen...)
Show SMILES Cc1cc(Br)c2c3ccc(O)c(C)c3oc(=O)c2c1
Show InChI InChI=1S/C15H11BrO3/c1-7-5-10-13(11(16)6-7)9-3-4-12(17)8(2)14(9)19-15(10)18/h3-6,17H,1-2H3
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n/an/a 44n/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))		BDBM50180467
PNG
(4,6,6,7-tetramethyl-6H-benzo[c]chromene-3,8-diol |...)
Show SMILES Cc1c(O)ccc-2c1OC(C)(C)c1c(C)c(O)ccc-21
Show InChI InChI=1S/C17H18O3/c1-9-13(18)7-5-11-12-6-8-14(19)10(2)16(12)20-17(3,4)15(9)11/h5-8,18-19H,1-4H3
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n/an/a 45n/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))		BDBM50180502
PNG
(3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one | ...)
Show SMILES Cc1c(O)ccc2c1oc(=O)c1cc(O)ccc21
Show InChI InChI=1S/C14H10O4/c1-7-12(16)5-4-10-9-3-2-8(15)6-11(9)14(17)18-13(7)10/h2-6,15-16H,1H3
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n/an/a 46n/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))		BDBM50180486
PNG
(3,8-dihydroxy-7-methyl-6H-benzo[c]chromen-6-one | ...)
Show SMILES Cc1c(O)ccc2c3ccc(O)cc3oc(=O)c12
Show InChI InChI=1S/C14H10O4/c1-7-11(16)5-4-10-9-3-2-8(15)6-12(9)18-14(17)13(7)10/h2-6,15-16H,1H3
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n/an/a 49n/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))		BDBM50180514
PNG
(6-isobutyl-4,10-dimethyl-6H-benzo[c]chromene-3,8-d...)
Show SMILES CC(C)CC1Oc2c(C)c(O)ccc2-c2c(C)cc(O)cc12
Show InChI InChI=1S/C19H22O3/c1-10(2)7-17-15-9-13(20)8-11(3)18(15)14-5-6-16(21)12(4)19(14)22-17/h5-6,8-10,17,20-21H,7H2,1-4H3
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n/an/a 49n/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))		BDBM50180480
PNG
(3-hydroxy-8-methoxy-4-methyl-10-vinyl-6H-benzo[c]c...)
Show SMILES COc1cc(C=C)c2c3ccc(O)c(C)c3oc(=O)c2c1
Show InChI InChI=1S/C17H14O4/c1-4-10-7-11(20-3)8-13-15(10)12-5-6-14(18)9(2)16(12)21-17(13)19/h4-8,18H,1H2,2-3H3
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n/an/a 53n/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))		BDBM50180503
PNG
(3,8-dihydroxy-4,10-dimethyl-6H-benzo[c]chromen-6-o...)
Show SMILES Cc1cc(O)cc2c1c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C15H12O4/c1-7-5-9(16)6-11-13(7)10-3-4-12(17)8(2)14(10)19-15(11)18/h3-6,16-17H,1-2H3
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n/an/a 54n/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))		BDBM50180510
PNG
(4-fluoro-3,8-dihydroxy-7-methyl-6H-benzo[c]chromen...)
Show SMILES Cc1c(O)ccc2c3ccc(O)c(F)c3oc(=O)c12
Show InChI InChI=1S/C14H9FO4/c1-6-9(16)4-2-7-8-3-5-10(17)12(15)13(8)19-14(18)11(6)7/h2-5,16-17H,1H3
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n/an/a 54n/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))		BDBM50180499
PNG
(9-bromo-3-hydroxy-4,8,10-trimethyl-6H-benzo[c]chro...)
Show SMILES Cc1cc2c(c(C)c1Br)c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C16H13BrO3/c1-7-6-11-13(9(3)14(7)17)10-4-5-12(18)8(2)15(10)20-16(11)19/h4-6,18H,1-3H3
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n/an/a 57n/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))		BDBM50180479
PNG
(4-bromo-3,8-dihydroxy-7-methyl-6H-benzo[c]chromen-...)
Show SMILES Cc1c(O)ccc2c3ccc(O)c(Br)c3oc(=O)c12
Show InChI InChI=1S/C14H9BrO4/c1-6-9(16)4-2-7-8-3-5-10(17)12(15)13(8)19-14(18)11(6)7/h2-5,16-17H,1H3
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antibodypedia
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n/an/a 67n/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))		BDBM50180466
PNG
(3,8-dihydroxy-1,7-dimethyl-6H-benzo[c]chromen-6-on...)
Show SMILES Cc1cc(O)cc2oc(=O)c3c(C)c(O)ccc3c12
Show InChI InChI=1S/C15H12O4/c1-7-5-9(16)6-12-13(7)10-3-4-11(17)8(2)14(10)15(18)19-12/h3-6,16-17H,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 67n/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))		BDBM50180487
PNG
(10-ethyl-3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]c...)
Show SMILES CCc1cc(OC)cc2c1c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C17H16O4/c1-4-10-7-11(20-3)8-13-15(10)12-5-6-14(18)9(2)16(12)21-17(13)19/h5-8,18H,4H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 69n/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))		BDBM50180463
PNG
(4,10-dimethyl-6H-benzo[c]chromene-3,8-diol | CHEMB...)
Show SMILES Cc1cc(O)cc2COc3c(C)c(O)ccc3-c12
Show InChI InChI=1S/C15H14O3/c1-8-5-11(16)6-10-7-18-15-9(2)13(17)4-3-12(15)14(8)10/h3-6,16-17H,7H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 74n/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))		BDBM50180461
PNG
(9-bromo-3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]ch...)
Show SMILES COc1cc2c(cc1Br)c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C15H11BrO4/c1-7-12(17)4-3-8-9-5-11(16)13(19-2)6-10(9)15(18)20-14(7)8/h3-6,17H,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 77n/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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta in presence of serum

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))		BDBM50180484
PNG
(3-hydroxy-4,7,10-trimethyl-6H-benzo[c]chromen-6-on...)
Show SMILES Cc1ccc(C)c2c1c1ccc(O)c(C)c1oc2=O
Show InChI InChI=1S/C16H14O3/c1-8-4-5-9(2)14-13(8)11-6-7-12(17)10(3)15(11)19-16(14)18/h4-7,17H,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 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
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