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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 417.4
BDBM50086663

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
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50086663
PNG
(6-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydrox...)
Show SMILES OC(COc1ccc2SCC(=O)Nc2c1)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O3S/c22-15-1-3-16(4-2-15)25-9-7-24(8-10-25)12-17(26)13-28-18-5-6-20-19(11-18)23-21(27)14-29-20/h1-6,11,17,26H,7-10,12-14H2,(H,23,27)
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PubMed
90n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Alpha-1 adrenergic receptor binding affinity by measuring the displacement of [3H]prazosin binding in rat brain


Bioorg Med Chem Lett 10: 465-8 (2000)


BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50086663
PNG
(6-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydrox...)
Show SMILES OC(COc1ccc2SCC(=O)Nc2c1)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O3S/c22-15-1-3-16(4-2-15)25-9-7-24(8-10-25)12-17(26)13-28-18-5-6-20-19(11-18)23-21(27)14-29-20/h1-6,11,17,26H,7-10,12-14H2,(H,23,27)
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>1.00E+3n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]-dihydroalprenolol binding in rat heart ; Not Active means Ki >1000 ...


Bioorg Med Chem Lett 10: 465-8 (2000)


BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50086663
PNG
(6-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydrox...)
Show SMILES OC(COc1ccc2SCC(=O)Nc2c1)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O3S/c22-15-1-3-16(4-2-15)25-9-7-24(8-10-25)12-17(26)13-28-18-5-6-20-19(11-18)23-21(27)14-29-20/h1-6,11,17,26H,7-10,12-14H2,(H,23,27)
PDB

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Alpha-2 adrenergic receptor binding affinity by measuring the displacement of [3H]clonidine binding in rat cerebral cortex; Not Active means Ki >1000...


Bioorg Med Chem Lett 10: 465-8 (2000)


BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50086663
PNG
(6-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydrox...)
Show SMILES OC(COc1ccc2SCC(=O)Nc2c1)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O3S/c22-15-1-3-16(4-2-15)25-9-7-24(8-10-25)12-17(26)13-28-18-5-6-20-19(11-18)23-21(27)14-29-20/h1-6,11,17,26H,7-10,12-14H2,(H,23,27)
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PubMed
5.30E+3n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]-DHA binding in rat lung


Bioorg Med Chem Lett 10: 465-8 (2000)


BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair