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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.9
BDBM50143717

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

Found 6 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-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
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Article
PubMed
2.91n/an/an/an/an/an/an/an/a



Recordati s.p.a.

Curated by ChEMBL


Assay Description
Binding affinity to the adrenergic receptor alpha-1D of rat aorta


J Med Chem 47: 1900-18 (2004)


Article DOI: 10.1021/jm030944+
BindingDB Entry DOI: 10.7270/Q23F4P35
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
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Article
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69.5n/an/an/an/an/an/an/an/a



Recordati s.p.a.

Curated by ChEMBL


Assay Description
Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]-8-OH-DPAT) as radioli...


J Med Chem 47: 1900-18 (2004)


Article DOI: 10.1021/jm030944+
BindingDB Entry DOI: 10.7270/Q23F4P35
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
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100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-010-9379-1
BindingDB Entry DOI: 10.7270/Q2NG4THH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
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Article
100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-010-9379-1
BindingDB Entry DOI: 10.7270/Q2NG4THH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
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Article
PubMed
126n/an/an/an/an/an/an/an/a



Recordati s.p.a.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]-prazosin in epididymal rat vas deferens.


J Med Chem 47: 1900-18 (2004)


Article DOI: 10.1021/jm030944+
BindingDB Entry DOI: 10.7270/Q23F4P35
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50143717
PNG
(8-{2-[4-(2-Chloro-5-methyl-phenyl)-piperazin-1-yl]...)
Show SMILES Cc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3
UniProtKB/SwissProt

antibodypedia
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Article
PubMed
193n/an/an/an/an/an/an/an/a



Recordati s.p.a.

Curated by ChEMBL


Assay Description
Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen


J Med Chem 47: 1900-18 (2004)


Article DOI: 10.1021/jm030944+
BindingDB Entry DOI: 10.7270/Q23F4P35
More data for this
Ligand-Target Pair