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Compile Data Set for Download or QSAR

Found 219 hits with Last Name = 'knox' and Initial = 'a'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50063544
PNG
(1-(6-(methylthio)naphthalen-2-yl)propan-2-amine | ...)
Show SMILES CSc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
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450n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake at human SERT expressed in HEK293 cells after 10 mins by scintillation counting


Eur J Med Chem 44: 4862-88 (2009)


Article DOI: 10.1016/j.ejmech.2009.07.027
BindingDB Entry DOI: 10.7270/Q24J0F7W
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275964
PNG
(4-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 0.700n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330935
PNG
(CHEMBL1277958 | N-(m-Tolyl)-6-(4-ethoxyphenyl)-pyr...)
Show SMILES CCOc1ccc(cc1)-c1cncc(n1)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C20H19N3O2/c1-3-25-17-9-7-15(8-10-17)18-12-21-13-19(23-18)20(24)22-16-6-4-5-14(2)11-16/h4-13H,3H2,1-2H3,(H,22,24)
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n/an/a 1n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275861
PNG
(4-{5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-2,3-dih...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCC3)cc2)c2ccccc2OCC1 |c:8|
Show InChI InChI=1S/C27H27NO3/c29-22-10-6-20(7-11-22)24-14-18-31-26-5-2-1-4-25(26)27(24)21-8-12-23(13-9-21)30-19-17-28-15-3-16-28/h1-2,4-13,29H,3,14-19H2
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n/an/a 1.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330949
PNG
(CHEMBL1277877 | N-(3,5-Dimethylphenyl)-6-(4-ethoxy...)
Show SMILES CCOc1ccc(cc1)-c1cncc(n1)C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C21H21N3O2/c1-4-26-18-7-5-16(6-8-18)19-12-22-13-20(24-19)21(25)23-17-10-14(2)9-15(3)11-17/h5-13H,4H2,1-3H3,(H,23,25)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330948
PNG
(CHEMBL1277959 | N-(2-Methylbenzyl)-6-(4-ethoxyphen...)
Show SMILES CCOc1ccc(cc1)-c1cncc(n1)C(=O)NCc1ccccc1C
Show InChI InChI=1S/C21H21N3O2/c1-3-26-18-10-8-16(9-11-18)19-13-22-14-20(24-19)21(25)23-12-17-7-5-4-6-15(17)2/h4-11,13-14H,3,12H2,1-2H3,(H,23,25)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275918
PNG
(4-(4-Hydroxyphenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H29NO4/c30-22-7-3-20(4-8-22)25-13-17-33-27-19-23(31)9-12-26(27)28(25)21-5-10-24(11-6-21)32-18-16-29-14-1-2-15-29/h3-12,19,30-31H,1-2,13-18H2
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n/an/a 2.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330933
PNG
(CHEMBL1277514 | N-(3,5-Dimethylphenyl)-6-(4-chloro...)
Show SMILES Cc1cc(C)cc(NC(=O)c2cncc(n2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C19H16ClN3O/c1-12-7-13(2)9-16(8-12)22-19(24)18-11-21-10-17(23-18)14-3-5-15(20)6-4-14/h3-11H,1-2H3,(H,22,24)
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 3.17n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting


Eur J Med Chem 44: 4862-88 (2009)


Article DOI: 10.1016/j.ejmech.2009.07.027
BindingDB Entry DOI: 10.7270/Q24J0F7W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275917
PNG
(4-{8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C29H31NO4/c1-32-25-12-13-27-28(20-25)34-18-14-26(21-4-8-23(31)9-5-21)29(27)22-6-10-24(11-7-22)33-19-17-30-15-2-3-16-30/h4-13,20,31H,2-3,14-19H2,1H3
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n/an/a 3.63n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275916
PNG
(4-{8-Methoxy-5-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3
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n/an/a 4.61n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330945
PNG
(CHEMBL1278223 | N-(m-Tolyl)-6-(4-trifluoromethoxyp...)
Show SMILES Cc1cccc(NC(=O)c2cncc(n2)-c2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C19H14F3N3O2/c1-12-3-2-4-14(9-12)24-18(26)17-11-23-10-16(25-17)13-5-7-15(8-6-13)27-19(20,21)22/h2-11H,1H3,(H,24,26)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50276005
PNG
(CHEMBL472468 | [4-{8-Fluoro-4-[4-(2-pyrrolidin-1-y...)
Show SMILES Oc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(OCCN2CCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 5.57n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(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 5.60n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
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 5.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275861
PNG
(4-{5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-2,3-dih...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCC3)cc2)c2ccccc2OCC1 |c:8|
Show InChI InChI=1S/C27H27NO3/c29-22-10-6-20(7-11-22)24-14-18-31-26-5-2-1-4-25(26)27(24)21-8-12-23(13-9-21)30-19-17-28-15-3-16-28/h1-2,4-13,29H,3,14-19H2
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n/an/a 5.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275965
PNG
(3-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1cccc(c1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-8-11-26-27(19-22)33-16-12-25(21-4-3-5-23(31)18-21)28(26)20-6-9-24(10-7-20)32-17-15-30-13-1-2-14-30/h3-11,18-19,31H,1-2,12-17H2
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n/an/a 6n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330937
PNG
(CHEMBL1277513 | N-(m-Tolyl)-6-(4-chlorophenyl)-pyr...)
Show SMILES Cc1cccc(NC(=O)c2cncc(n2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C18H14ClN3O/c1-12-3-2-4-15(9-12)21-18(23)17-11-20-10-16(22-17)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,21,23)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330941
PNG
(CHEMBL1277512 | N-(3,5-Dimethoxyphenyl)-6-(4-chlor...)
Show SMILES COc1cc(NC(=O)c2cncc(n2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClN3O3/c1-25-15-7-14(8-16(9-15)26-2)22-19(24)18-11-21-10-17(23-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,22,24)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50276004
PNG
(4-{8-Fluoro-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
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n/an/a 6.5n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275916
PNG
(4-{8-Methoxy-5-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3
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n/an/a 6.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50031809
PNG
(CHEMBL3360850)
Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r|
Show InChI InChI=1/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/s2
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n/an/a 8n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330944
PNG
(CHEMBL1278044 | N-(3,5-Dimethylphenyl)-6-(4-cyanop...)
Show SMILES Cc1cc(C)cc(NC(=O)c2cncc(n2)-c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C20H16N4O/c1-13-7-14(2)9-17(8-13)23-20(25)19-12-22-11-18(24-19)16-5-3-15(10-21)4-6-16/h3-9,11-12H,1-2H3,(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275918
PNG
(4-(4-Hydroxyphenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H29NO4/c30-22-7-3-20(4-8-22)25-13-17-33-27-19-23(31)9-12-26(27)28(25)21-5-10-24(11-6-21)32-18-16-29-14-1-2-15-29/h3-12,19,30-31H,1-2,13-18H2
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n/an/a 8.40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275860
PNG
(1-{2-[4-(4-Phenyl-2,3-dihydro-benzo[b]oxepin-5-yl)...)
Show SMILES C(CN1CCC1)Oc1ccc(cc1)C1=C(CCOc2ccccc12)c1ccccc1 |t:15|
Show InChI InChI=1S/C27H27NO2/c1-2-7-21(8-3-1)24-15-19-30-26-10-5-4-9-25(26)27(24)22-11-13-23(14-12-22)29-20-18-28-16-6-17-28/h1-5,7-14H,6,15-20H2
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n/an/a 8.77n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50276004
PNG
(4-{8-Fluoro-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
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n/an/a 8.78n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275917
PNG
(4-{8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C29H31NO4/c1-32-25-12-13-27-28(20-25)34-18-14-26(21-4-8-23(31)9-5-21)29(27)22-6-10-24(11-7-22)33-19-17-30-15-2-3-16-30/h4-13,20,31H,2-3,14-19H2,1H3
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n/an/a 10.3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275964
PNG
(4-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 10.4n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM50330949
PNG
(CHEMBL1277877 | N-(3,5-Dimethylphenyl)-6-(4-ethoxy...)
Show SMILES CCOc1ccc(cc1)-c1cncc(n1)C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C21H21N3O2/c1-4-26-18-7-5-16(6-8-18)19-12-22-13-20(24-19)21(25)23-17-10-14(2)9-15(3)11-17/h5-13H,4H2,1-3H3,(H,23,25)
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiol...


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275965
PNG
(3-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1cccc(c1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-8-11-26-27(19-22)33-16-12-25(21-4-3-5-23(31)18-21)28(26)20-6-9-24(10-7-20)32-17-15-30-13-1-2-14-30/h3-11,18-19,31H,1-2,12-17H2
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n/an/a 14n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50031809
PNG
(CHEMBL3360850)
Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r|
Show InChI InChI=1/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/s2
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n/an/a 15n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM50330945
PNG
(CHEMBL1278223 | N-(m-Tolyl)-6-(4-trifluoromethoxyp...)
Show SMILES Cc1cccc(NC(=O)c2cncc(n2)-c2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C19H14F3N3O2/c1-12-3-2-4-14(9-12)24-18(26)17-11-23-10-16(25-17)13-5-7-15(8-6-13)27-19(20,21)22/h2-11H,1H3,(H,24,26)
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n/an/a 16n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiol...


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50275919
PNG
(1-{2-[4-(8-Fluoro-4-phenyl-2,3-dihydro-benzo[b]oxe...)
Show SMILES Fc1ccc2c(OCCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:16|
Show InChI InChI=1S/C28H28FNO2/c29-23-10-13-26-27(20-23)32-18-14-25(21-6-2-1-3-7-21)28(26)22-8-11-24(12-9-22)31-19-17-30-15-4-5-16-30/h1-3,6-13,20H,4-5,14-19H2
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n/an/a 16.2n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50276005
PNG
(CHEMBL472468 | [4-{8-Fluoro-4-[4-(2-pyrrolidin-1-y...)
Show SMILES Oc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(OCCN2CCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 17.3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330942
PNG
(CHEMBL1278224 | N-(2-methylbenzyl)-6-(4-(trifluoro...)
Show SMILES Cc1ccccc1CNC(=O)c1cncc(n1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H16F3N3O2/c1-13-4-2-3-5-15(13)10-25-19(27)18-12-24-11-17(26-18)14-6-8-16(9-7-14)28-20(21,22)23/h2-9,11-12H,10H2,1H3,(H,25,27)
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n/an/a 18n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330938
PNG
(CHEMBL1277607 | N-(4-Chlorophenethyl)-6-(4-chlorop...)
Show SMILES Clc1ccc(CCNC(=O)c2cncc(n2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-5-1-13(2-6-15)9-10-23-19(25)18-12-22-11-17(24-18)14-3-7-16(21)8-4-14/h1-8,11-12H,9-10H2,(H,23,25)
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n/an/a 19n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330932
PNG
(CHEMBL1276882 | N-((2-Morpholin-4-yl-pyridin-3-yl)...)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1cncc(n1)C(=O)NCc1cccnc1N1CCOCC1
Show InChI InChI=1S/C22H20F3N5O3/c23-22(24,25)33-17-5-3-15(4-6-17)18-13-26-14-19(29-18)21(31)28-12-16-2-1-7-27-20(16)30-8-10-32-11-9-30/h1-7,13-14H,8-12H2,(H,28,31)
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n/an/a 19n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay


Bioorg Med Chem 19: 1328-48 (2011)


Article DOI: 10.1016/j.bmc.2010.11.054
BindingDB Entry DOI: 10.7270/Q28C9WJ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50031813
PNG
(CHEMBL3360847)
Show SMILES Oc1ccc(cc1)[C@@H]1N(C(=O)C1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 |r|
Show InChI InChI=1/C27H21NO3/c29-23-15-11-19(12-16-23)25-27(20-7-3-1-4-8-20,21-9-5-2-6-10-21)26(31)28(25)22-13-17-24(30)18-14-22/h1-18,25,29-30H/t25-/s2
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n/an/a 19n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM50330948
PNG
(CHEMBL1277959 | N-(2-Methylbenzyl)-6-(4-ethoxyphen...)
Show SMILES CCOc1ccc(cc1)-c1cncc(n1)C(=O)NCc1ccccc1C
Show InChI InChI=1S/C21H21N3O2/c1-3-26-18-10-8-16(9-11-18)19-13-22-14-20(24-19)21(25)23-12-17-7-5-4-6-15(17)2/h4-11,13-14H,3,12H2,1-2H3,(H,23,25)
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n/an/a 19n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiol...


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 20n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50329217
PNG
(CHEMBL1271106 | N-(2-Methylbenzyl)-6-(4-trifluorom...)
Show SMILES Cc1cc(C)cc(NC(=O)c2cncc(n2)-c2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C20H16F3N3O2/c1-12-7-13(2)9-15(8-12)25-19(27)18-11-24-10-17(26-18)14-3-5-16(6-4-14)28-20(21,22)23/h3-11H,1-2H3,(H,25,27)
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n/an/a 21n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330943
PNG
(CHEMBL1277606 | N-(2-Methylbenzyl)-6-(4-chlorophen...)
Show SMILES Cc1ccccc1CNC(=O)c1cncc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClN3O/c1-13-4-2-3-5-15(13)10-22-19(24)18-12-21-11-17(23-18)14-6-8-16(20)9-7-14/h2-9,11-12H,10H2,1H3,(H,22,24)
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n/an/a 27n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330934
PNG
(CHEMBL1277876 | N-((2-Pyrrolidin-1-yl-pyridin-3-yl...)
Show SMILES Clc1ccc(cc1)-c1cncc(n1)C(=O)NCc1cccnc1N1CCCC1
Show InChI InChI=1S/C21H20ClN5O/c22-17-7-5-15(6-8-17)18-13-23-14-19(26-18)21(28)25-12-16-4-3-9-24-20(16)27-10-1-2-11-27/h3-9,13-14H,1-2,10-12H2,(H,25,28)
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50275919
PNG
(1-{2-[4-(8-Fluoro-4-phenyl-2,3-dihydro-benzo[b]oxe...)
Show SMILES Fc1ccc2c(OCCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:16|
Show InChI InChI=1S/C28H28FNO2/c29-23-10-13-26-27(20-23)32-18-14-25(21-6-2-1-3-7-21)28(26)22-8-11-24(12-9-22)31-19-17-30-15-4-5-16-30/h1-3,6-13,20H,4-5,14-19H2
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n/an/a 31n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM50329217
PNG
(CHEMBL1271106 | N-(2-Methylbenzyl)-6-(4-trifluorom...)
Show SMILES Cc1cc(C)cc(NC(=O)c2cncc(n2)-c2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C20H16F3N3O2/c1-12-7-13(2)9-15(8-12)25-19(27)18-11-24-10-17(26-18)14-3-5-16(6-4-14)28-20(21,22)23/h3-11H,1-2H3,(H,25,27)
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n/an/a 34n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiol...


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50330946
PNG
(CHEMBL1277700 | N-((2-Morpholin-4-yl-pyridin-3-yl)...)
Show SMILES Clc1ccc(cc1)-c1cncc(n1)C(=O)NCc1cccnc1N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O2/c22-17-5-3-15(4-6-17)18-13-23-14-19(26-18)21(28)25-12-16-2-1-7-24-20(16)27-8-10-29-11-9-27/h1-7,13-14H,8-12H2,(H,25,28)
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n/an/a 37n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltageclamp electrophysiology assay


Bioorg Med Chem 18: 7816-25 (2010)


Article DOI: 10.1016/j.bmc.2010.09.057
BindingDB Entry DOI: 10.7270/Q24B31KG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50031813
PNG
(CHEMBL3360847)
Show SMILES Oc1ccc(cc1)[C@@H]1N(C(=O)C1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 |r|
Show InChI InChI=1/C27H21NO3/c29-23-15-11-19(12-16-23)25-27(20-7-3-1-4-8-20,21-9-5-2-6-10-21)26(31)28(25)22-13-17-24(30)18-14-22/h1-18,25,29-30H/t25-/s2
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n/an/a 40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay


J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...


Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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