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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 417.5
BDBM50412444

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50412444
PNG
(CHEMBL485427)
Show SMILES Cc1ccc2c(OC3CCN(CCc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50412444
PNG
(CHEMBL485427)
Show SMILES Cc1ccc2c(OC3CCN(CCc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50412444
PNG
(CHEMBL485427)
Show SMILES Cc1ccc2c(OC3CCN(CCc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT reuptake at SERT in rat cortical synaptosomes


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50412444
PNG
(CHEMBL485427)
Show SMILES Cc1ccc2c(OC3CCN(CCc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C25H27N3O3/c1-17-5-7-20-21(26-17)3-2-4-23(20)31-19-10-13-28(14-11-19)12-9-18-6-8-24-22(15-18)27-25(29)16-30-24/h2-8,15,19H,9-14,16H2,1H3,(H,27,29)
PDB

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antibodypedia
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Article
PubMed
316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair