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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'carroll' and Initial = 'vm'   
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


(Rattus norvegicus)
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from rat ERbeta1 after 90 mins


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Rattus norvegicus)
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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1.82n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from rat ERbeta1 after 90 mins


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
REST corepressor 1


(Homo sapiens (Human))
BDBM50410785
PNG
(CHEMBL5291155)
Show SMILES C\C(CCCN1CCN([C@H](Cc2c[nH]c3ccccc23)C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=N\OCCN1CCOCC1
Show InChI InChI=1S/C33H39F6N5O3/c1-23(41-47-16-13-42-11-14-46-15-12-42)5-4-8-43-9-10-44(28(22-43)19-25-21-40-30-7-3-2-6-29(25)30)31(45)24-17-26(32(34,35)36)20-27(18-24)33(37,38)39/h2-3,6-7,17-18,20-21,28,40H,4-5,8-16,19,22H2,1H3/b41-23-/t28-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50410784
PNG
(CHEMBL5280566)
Show SMILES CN(C)CCO\N=C(\C)CN1CCN([C@H](Cc2c[nH]c3ccccc23)C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H33F6N5O2/c1-19(37-42-11-10-38(2)3)17-39-8-9-40(24(18-39)14-21-16-36-26-7-5-4-6-25(21)26)27(41)20-12-22(28(30,31)32)15-23(13-20)29(33,34)35/h4-7,12-13,15-16,24,36H,8-11,14,17-18H2,1-3H3/b37-19-/t24-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50410789
PNG
(CHEMBL5277056)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCN(CC2=NOC(CN3CCOCC3)C2)C[C@H]1Cc1c[nH]c2ccccc12 |t:22|
Show InChI InChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50410788
PNG
(CHEMBL5281376)
Show SMILES C\C(CCN1CCN([C@H](Cc2c[nH]c3ccccc23)C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=N\OCCN1CCOCC1
Show InChI InChI=1S/C32H37F6N5O3/c1-22(40-46-15-12-41-10-13-45-14-11-41)6-7-42-8-9-43(27(21-42)18-24-20-39-29-5-3-2-4-28(24)29)30(44)23-16-25(31(33,34)35)19-26(17-23)32(36,37)38/h2-5,16-17,19-20,27,39H,6-15,18,21H2,1H3/b40-22-/t27-/m1/s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50410786
PNG
(CHEMBL5270114)
Show SMILES C\C(CN1CCN([C@H](Cc2c[nH]c3ccccc23)C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=N\OCCN1CCOCC1
Show InChI InChI=1S/C31H35F6N5O3/c1-21(39-45-13-10-40-8-11-44-12-9-40)19-41-6-7-42(26(20-41)16-23-18-38-28-5-3-2-4-27(23)28)29(43)22-14-24(30(32,33)34)17-25(15-22)31(35,36)37/h2-5,14-15,17-18,26,38H,6-13,16,19-20H2,1H3/b39-21-/t26-/m1/s1
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50410787
PNG
(CHEMBL5270703)
Show SMILES CO\N=C(\C)CN1CCN([C@H](Cc2c[nH]c3ccccc23)C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H26F6N4O2/c1-16(34-38-2)14-35-7-8-36(21(15-35)11-18-13-33-23-6-4-3-5-22(18)23)24(37)17-9-19(25(27,28)29)12-20(10-17)26(30,31)32/h3-6,9-10,12-13,21,33H,7-8,11,14-15H2,1-2H3/b34-16-/t21-/m1/s1
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n/an/a 64n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50410789
PNG
(CHEMBL5277056)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCN(CC2=NOC(CN3CCOCC3)C2)C[C@H]1Cc1c[nH]c2ccccc12 |t:22|
Show InChI InChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50410789
PNG
(CHEMBL5277056)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCN(CC2=NOC(CN3CCOCC3)C2)C[C@H]1Cc1c[nH]c2ccccc12 |t:22|
Show InChI InChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 3.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 3.30n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 0.200n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitme...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 637n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitme...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 876n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitme...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 3n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitme...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 32.3n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitmen...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 10.7n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitmen...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 16.7n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitmen...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 1.5n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitmen...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 6.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 ...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 2.90n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 ...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 3.40n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 ...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 0.560n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 ...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 0.760n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 h...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 h...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 0.710n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 h...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 0.900n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 h...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 205n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 212n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 0.123n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 304n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 286n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 317n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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/an/an/a 0.400n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 3.70n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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n/an/an/an/a 3.40n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50364075
PNG
(CHEMBL1950809)
Show SMILES Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
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n/an/an/an/a 3.80n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 208n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/an/a 0.150n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)