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Compile Data Set for Download or QSAR

Found 1149 hits with Last Name = 'venkatesan' and Initial = 'am'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306472
PNG
(6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)coc12 |c:13|
Show InChI InChI=1S/C24H23FN2O2/c1-28-23-4-2-3-19-17(15-29-24(19)23)9-12-27-10-7-16(8-11-27)21-14-26-22-13-18(25)5-6-20(21)22/h2-7,13-15,26H,8-12H2,1H3
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0.760n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306469
PNG
(6-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-5-20-17(15-29-24(20)13-19)8-11-27-9-6-16(7-10-27)22-14-26-23-12-18(25)2-4-21(22)23/h2-6,12-15,26H,7-11H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306480
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES C(Cc1coc2ccccc12)N1CCC(=CC1)c1c[nH]c2ccccc12 |c:16|
Show InChI InChI=1S/C23H22N2O/c1-3-7-22-20(6-1)21(15-24-22)17-9-12-25(13-10-17)14-11-18-16-26-23-8-4-2-5-19(18)23/h1-9,15-16,24H,10-14H2
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1.33n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306477
PNG
(6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)propyl)...)
Show SMILES COc1cccc2c(coc12)C(C)CN1CCC(=CC1)c1c[nH]c2cc(F)ccc12 |c:19|
Show InChI InChI=1S/C25H25FN2O2/c1-16(22-15-30-25-20(22)4-3-5-24(25)29-2)14-28-10-8-17(9-11-28)21-13-27-23-12-18(26)6-7-19(21)23/h3-8,12-13,15-16,27H,9-11,14H2,1-2H3
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1.97n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306479
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCc2coc3ccccc23)CC1 |t:12|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-20-21(14-25-22(20)13-18)16-7-10-26(11-8-16)12-9-17-15-27-23-4-2-1-3-19(17)23/h1-7,13-15,25H,8-12H2
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2.55n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306471
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccccc34)coc12 |c:13|
Show InChI InChI=1S/C24H24N2O2/c1-27-23-8-4-6-19-18(16-28-24(19)23)11-14-26-12-9-17(10-13-26)21-15-25-22-7-3-2-5-20(21)22/h2-9,15-16,25H,10-14H2,1H3
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2.85n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306488
PNG
(3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCc2coc3ccc(Cl)cc23)CC1 |t:12|
Show InChI InChI=1S/C23H20ClFN2O/c24-17-1-4-23-20(11-17)16(14-28-23)7-10-27-8-5-15(6-9-27)21-13-26-22-12-18(25)2-3-19(21)22/h1-5,11-14,26H,6-10H2
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306460
PNG
(3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccccc34)c2c1 |c:13|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-23-20(13-18)17(15-27-23)9-12-26-10-7-16(8-11-26)21-14-25-22-4-2-1-3-19(21)22/h1-7,13-15,25H,8-12H2
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3.14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306473
PNG
(5-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(F)cc34)coc12 |c:13|
Show InChI InChI=1S/C24H23FN2O2/c1-28-23-4-2-3-19-17(15-29-24(19)23)9-12-27-10-7-16(8-11-27)21-14-26-22-6-5-18(25)13-20(21)22/h2-7,13-15,26H,8-12H2,1H3
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3.17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306474
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)coc12 |c:13|
Show InChI InChI=1S/C25H23N3O2/c1-29-24-4-2-3-20-19(16-30-25(20)24)9-12-28-10-7-18(8-11-28)22-15-27-23-6-5-17(14-26)13-21(22)23/h2-7,13,15-16,27H,8-12H2,1H3
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3.24n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306469
PNG
(6-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-5-20-17(15-29-24(20)13-19)8-11-27-9-6-16(7-10-27)22-14-26-23-12-18(25)2-4-21(22)23/h2-6,12-15,26H,7-11H2,1H3
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3.30n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306467
PNG
(3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccccc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H24N2O2/c1-27-19-6-7-20-18(16-28-24(20)14-19)10-13-26-11-8-17(9-12-26)22-15-25-23-5-3-2-4-21(22)23/h2-8,14-16,25H,9-13H2,1H3
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3.36n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306470
PNG
(3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)coc2c1 |c:12|
Show InChI InChI=1S/C25H23N3O2/c1-29-20-3-4-21-19(16-30-25(21)13-20)8-11-28-9-6-18(7-10-28)23-15-27-24-5-2-17(14-26)12-22(23)24/h2-6,12-13,15-16,27H,7-11H2,1H3
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3.36n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306485
PNG
(3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCc2coc3cc(Cl)ccc23)CC1 |t:12|
Show InChI InChI=1S/C23H20ClFN2O/c24-17-1-3-19-16(14-28-23(19)11-17)7-10-27-8-5-15(6-9-27)21-13-26-22-12-18(25)2-4-20(21)22/h1-5,11-14,26H,6-10H2
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3.54n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306468
PNG
(5-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(F)cc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-4-20-17(15-29-24(20)13-19)8-11-27-9-6-16(7-10-27)22-14-26-23-5-2-18(25)12-21(22)23/h2-6,12-15,26H,7-11H2,1H3
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3.63n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306475
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)propyl)-1,2,3,6-...)
Show SMILES COc1cccc2c(coc12)C(C)CN1CCC(=CC1)c1c[nH]c2ccccc12 |c:19|
Show InChI InChI=1S/C25H26N2O2/c1-17(22-16-29-25-20(22)7-5-9-24(25)28-2)15-27-12-10-18(11-13-27)21-14-26-23-8-4-3-6-19(21)23/h3-10,14,16-17,26H,11-13,15H2,1-2H3
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3.98n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306461
PNG
(3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)c2c1 |c:13|
Show InChI InChI=1S/C24H20FN3O/c25-19-2-4-24-20(12-19)18(15-29-24)7-10-28-8-5-17(6-9-28)22-14-27-23-3-1-16(13-26)11-21(22)23/h1-5,11-12,14-15,27H,6-10H2
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4.13n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306474
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)coc12 |c:13|
Show InChI InChI=1S/C25H23N3O2/c1-29-24-4-2-3-20-19(16-30-25(20)24)9-12-28-10-7-18(8-11-28)22-15-27-23-6-5-17(14-26)13-21(22)23/h2-7,13,15-16,27H,8-12H2,1H3
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5.14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306465
PNG
(6-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)c2c1 |c:14|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-5-24-21(13-19)17(15-29-24)8-11-27-9-6-16(7-10-27)22-14-26-23-12-18(25)2-4-20(22)23/h2-6,12-15,26H,7-11H2,1H3
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5.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306471
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccccc34)coc12 |c:13|
Show InChI InChI=1S/C24H24N2O2/c1-27-23-8-4-6-19-18(16-28-24(19)23)11-14-26-12-9-17(10-13-26)21-15-25-22-7-3-2-5-20(21)22/h2-9,15-16,25H,10-14H2,1H3
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8.46n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306462
PNG
(5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H20F2N2O/c24-17-1-3-22-20(12-17)21(13-26-22)15-5-8-27(9-6-15)10-7-16-14-28-23-4-2-18(25)11-19(16)23/h1-5,11-14,26H,6-10H2
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9.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306473
PNG
(5-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(F)cc34)coc12 |c:13|
Show InChI InChI=1S/C24H23FN2O2/c1-28-23-4-2-3-19-17(15-29-24(19)23)9-12-27-10-7-16(8-11-27)21-14-26-22-6-5-18(25)13-20(21)22/h2-7,13-15,26H,8-12H2,1H3
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10.1n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306463
PNG
(3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccccc34)c2c1 |c:14|
Show InChI InChI=1S/C24H24N2O2/c1-27-19-6-7-24-21(14-19)18(16-28-24)10-13-26-11-8-17(9-12-26)22-15-25-23-5-3-2-4-20(22)23/h2-8,14-16,25H,9-13H2,1H3
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11n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306472
PNG
(6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1cccc2c(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)coc12 |c:13|
Show InChI InChI=1S/C24H23FN2O2/c1-28-23-4-2-3-19-17(15-29-24(19)23)9-12-27-10-7-16(8-11-27)21-14-26-22-13-18(25)5-6-20(21)22/h2-7,13-15,26H,8-12H2,1H3
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11n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306483
PNG
(3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Clc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccccc34)coc2c1 |c:11|
Show InChI InChI=1S/C23H21ClN2O/c24-18-5-6-19-17(15-27-23(19)13-18)9-12-26-10-7-16(8-11-26)21-14-25-22-4-2-1-3-20(21)22/h1-7,13-15,25H,8-12H2
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12n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306470
PNG
(3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)coc2c1 |c:12|
Show InChI InChI=1S/C25H23N3O2/c1-29-20-3-4-21-19(16-30-25(21)13-20)8-11-28-9-6-18(7-10-28)23-15-27-24-5-2-17(14-26)12-22(23)24/h2-6,12-13,15-16,27H,7-11H2,1H3
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12.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306476
PNG
(5-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)propyl)...)
Show SMILES COc1cccc2c(coc12)C(C)CN1CCC(=CC1)c1c[nH]c2ccc(F)cc12 |c:19|
Show InChI InChI=1S/C25H25FN2O2/c1-16(22-15-30-25-19(22)4-3-5-24(25)29-2)14-28-10-8-17(9-11-28)21-13-27-23-7-6-18(26)12-20(21)23/h3-8,12-13,15-16,27H,9-11,14H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306486
PNG
(3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Clc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccccc34)c2c1 |c:13|
Show InChI InChI=1S/C23H21ClN2O/c24-18-5-6-23-20(13-18)17(15-27-23)9-12-26-10-7-16(8-11-26)21-14-25-22-4-2-1-3-19(21)22/h1-7,13-15,25H,8-12H2
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14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306478
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-22-20(13-18)21(14-25-22)16-7-10-26(11-8-16)12-9-17-15-27-23-4-2-1-3-19(17)23/h1-7,13-15,25H,8-12H2
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14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306487
PNG
(3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(Cl)cc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H20ClFN2O/c24-17-1-4-23-19(11-17)16(14-28-23)7-10-27-8-5-15(6-9-27)21-13-26-22-3-2-18(25)12-20(21)22/h1-5,11-14,26H,6-10H2
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15n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306475
PNG
(3-(1-(2-(7-methoxybenzofuran-3-yl)propyl)-1,2,3,6-...)
Show SMILES COc1cccc2c(coc12)C(C)CN1CCC(=CC1)c1c[nH]c2ccccc12 |c:19|
Show InChI InChI=1S/C25H26N2O2/c1-17(22-16-29-25-20(22)7-5-9-24(25)28-2)15-27-12-10-18(11-13-27)21-14-26-23-8-4-3-6-19(21)23/h3-10,14,16-17,26H,11-13,15H2,1-2H3
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29.2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306480
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES C(Cc1coc2ccccc12)N1CCC(=CC1)c1c[nH]c2ccccc12 |c:16|
Show InChI InChI=1S/C23H22N2O/c1-3-7-22-20(6-1)21(15-24-22)17-9-12-25(13-10-17)14-11-18-16-26-23-8-4-2-5-19(18)23/h1-9,15-16,24H,10-14H2
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36.1n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306466
PNG
(7-ethyl-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1...)
Show SMILES CCc1cccc2c(c[nH]c12)C1=CCN(CCc2coc3ccc(OC)cc23)CC1 |t:13|
Show InChI InChI=1S/C26H28N2O2/c1-3-18-5-4-6-22-24(16-27-26(18)22)19-9-12-28(13-10-19)14-11-20-17-30-25-8-7-21(29-2)15-23(20)25/h4-9,15-17,27H,3,10-14H2,1-2H3
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41n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306461
PNG
(3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccc(cc34)C#N)c2c1 |c:13|
Show InChI InChI=1S/C24H20FN3O/c25-19-2-4-24-20(12-19)18(15-29-24)7-10-28-8-5-17(6-9-28)22-14-27-23-3-1-16(13-26)11-21(22)23/h1-5,11-12,14-15,27H,6-10H2
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41.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306464
PNG
(5-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccc(F)cc34)c2c1 |c:14|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-5-24-20(13-19)17(15-29-24)8-11-27-9-6-16(7-10-27)22-14-26-23-4-2-18(25)12-21(22)23/h2-6,12-15,26H,7-11H2,1H3
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54n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306467
PNG
(3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-t...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccccc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H24N2O2/c1-27-19-6-7-20-18(16-28-24(20)14-19)10-13-26-11-8-17(9-12-26)22-15-25-23-5-3-2-4-21(22)23/h2-8,14-16,25H,9-13H2,1H3
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56.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306479
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCc2coc3ccccc23)CC1 |t:12|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-20-21(14-25-22(20)13-18)16-7-10-26(11-8-16)12-9-17-15-27-23-4-2-1-3-19(17)23/h1-7,13-15,25H,8-12H2
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56.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306468
PNG
(5-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-...)
Show SMILES COc1ccc2c(CCN3CCC(=CC3)c3c[nH]c4ccc(F)cc34)coc2c1 |c:12|
Show InChI InChI=1S/C24H23FN2O2/c1-28-19-3-4-20-17(15-29-24(20)13-19)8-11-27-9-6-16(7-10-27)22-14-26-23-5-2-18(25)12-21(22)23/h2-6,12-15,26H,7-11H2,1H3
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66.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306482
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES N#Cc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1 |t:9|
Show InChI InChI=1S/C24H21N3O/c25-14-17-5-6-23-21(13-17)22(15-26-23)18-7-10-27(11-8-18)12-9-19-16-28-24-4-2-1-3-20(19)24/h1-7,13,15-16,26H,8-12H2
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90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306481
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES CCc1cccc2c(c[nH]c12)C1=CCN(CCc2coc3ccccc23)CC1 |t:13|
Show InChI InChI=1S/C25H26N2O/c1-2-18-6-5-8-22-23(16-26-25(18)22)19-10-13-27(14-11-19)15-12-20-17-28-24-9-4-3-7-21(20)24/h3-10,16-17,26H,2,11-15H2,1H3
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156n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306460
PNG
(3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2occ(CCN3CCC(=CC3)c3c[nH]c4ccccc34)c2c1 |c:13|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-23-20(13-18)17(15-27-23)9-12-26-10-7-16(8-11-26)21-14-25-22-4-2-1-3-19(21)22/h1-7,13-15,25H,8-12H2
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190n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306478
PNG
(3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydro...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H21FN2O/c24-18-5-6-22-20(13-18)21(14-25-22)16-7-10-26(11-8-16)12-9-17-15-27-23-4-2-1-3-19(17)23/h1-7,13-15,25H,8-12H2
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248n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50306484
PNG
(3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-te...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5cc(Cl)ccc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H20ClFN2O/c24-17-1-3-19-16(14-28-23(19)11-17)7-10-27-8-5-15(6-9-27)21-13-26-22-4-2-18(25)12-20(21)22/h1-5,11-14,26H,6-10H2
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300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50306462
PNG
(5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1...)
Show SMILES Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1 |t:8|
Show InChI InChI=1S/C23H20F2N2O/c24-17-1-3-22-20(12-17)21(13-26-22)15-5-8-27(9-6-15)10-7-16-14-28-23-4-2-18(25)11-19(16)23/h1-5,11-14,26H,6-10H2
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300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 824-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.093
BindingDB Entry DOI: 10.7270/Q2B56JVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.98,-34.6,;-2.98,-36.14,;-1.64,-36.92,;-1.65,-38.46,;-.31,-39.23,;1.02,-38.45,;2.49,-38.93,;3.4,-37.68,;2.49,-36.43,;3.09,-35.01,;2.32,-33.67,;2.95,-32.27,;1.8,-31.25,;1.8,-29.71,;.47,-28.94,;-.86,-29.72,;-2.2,-28.95,;-2.21,-27.41,;-.87,-26.64,;-3.55,-26.65,;-3.56,-25.12,;-2.23,-24.34,;-2.24,-22.81,;-3.57,-22.05,;-4.9,-22.84,;-4.88,-24.36,;-3.58,-20.52,;-2.26,-19.74,;-4.92,-19.76,;-4.92,-18.23,;-6.25,-17.48,;-7.57,-18.25,;-8.9,-17.49,;-7.56,-19.78,;-6.23,-20.55,;-.85,-31.25,;.47,-32.01,;.79,-33.52,;-.24,-34.67,;1.02,-36.91,;-.31,-36.14,;4.94,-37.68,;5.84,-38.93,;5.36,-40.39,;7.3,-38.45,;7.3,-36.91,;8.55,-36,;5.84,-36.43,;5.36,-34.96,)|
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50349619
PNG
(CHEMBL1808977)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1 |r|
Show InChI InChI=1S/C30H38N8O5/c1-36(2)13-14-37(3)27(39)22-6-10-24(11-7-22)32-29(40)31-23-8-4-21(5-9-23)26-33-28(38-15-18-41-19-16-38)35-30(34-26)43-25-12-17-42-20-25/h4-11,25H,12-20H2,1-3H3,(H2,31,32,40)/t25-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.53,-10.46,;-2.53,-12,;-1.2,-12.77,;-1.2,-14.32,;.14,-15.09,;1.47,-14.31,;2.94,-14.78,;3.85,-13.53,;2.94,-12.28,;3.54,-10.86,;2.77,-9.53,;3.4,-8.12,;2.25,-7.1,;2.25,-5.57,;.92,-4.79,;-.41,-5.57,;-1.75,-4.8,;-1.76,-3.26,;-.43,-2.49,;-3.1,-2.5,;-3.11,-.97,;-1.78,-.2,;-1.79,1.34,;-3.12,2.1,;-4.45,1.31,;-4.44,-.22,;-3.14,3.63,;-1.81,4.41,;-4.47,4.39,;-4.48,5.92,;-5.81,6.68,;-7.13,5.91,;-7.13,4.37,;-5.79,3.61,;-.41,-7.11,;.92,-7.86,;1.24,-9.37,;.21,-10.52,;1.47,-12.77,;.14,-12,;5.39,-13.53,;6.29,-14.78,;5.81,-16.25,;7.75,-14.31,;7.75,-12.77,;9,-11.86,;6.29,-12.29,;5.81,-10.82,)|
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50349632
PNG
(CHEMBL1808990)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCCN1CCCC1)Nc1ccc(cc1)-c1nc(O[C@H]2CCOC2)nc(n1)N1CCOCC1 |r|
Show InChI InChI=1S/C31H38N8O5/c40-28(32-12-15-38-13-1-2-14-38)23-5-9-25(10-6-23)34-30(41)33-24-7-3-22(4-8-24)27-35-29(39-16-19-42-20-17-39)37-31(36-27)44-26-11-18-43-21-26/h3-10,26H,1-2,11-21H2,(H,32,40)(H2,33,34,41)/t26-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(17.28,-35.65,;17.28,-37.19,;18.62,-37.96,;18.61,-39.51,;19.95,-40.28,;21.28,-39.5,;22.75,-39.97,;23.66,-38.72,;22.75,-37.47,;23.35,-36.05,;22.58,-34.72,;23.21,-33.32,;22.06,-32.29,;22.06,-30.76,;20.73,-29.99,;19.4,-30.77,;18.06,-30,;18.05,-28.46,;19.39,-27.68,;16.71,-27.69,;16.7,-26.16,;18.03,-25.39,;18.02,-23.86,;16.69,-23.1,;15.36,-23.88,;15.38,-25.41,;16.67,-21.56,;18,-20.79,;15.34,-20.81,;15.33,-19.27,;14.02,-21.59,;12.68,-20.83,;11.36,-21.61,;10.03,-20.85,;11.38,-23.14,;19.4,-32.3,;20.73,-33.06,;21.05,-34.56,;20.02,-35.71,;21.28,-37.96,;19.95,-37.19,;25.2,-38.72,;26.1,-39.97,;25.62,-41.44,;27.56,-39.5,;27.56,-37.96,;28.81,-37.05,;26.1,-37.48,;25.62,-36.01,)|
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
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