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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 398.4
BDBM50116940

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

Found 3 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 adrenergic receptor


(Homo sapiens (Human))
BDBM50116940
PNG
(1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
Show InChI InChI=1S/C22H30N4O3/c1-17(2)28-21-7-4-3-6-20(21)25-12-10-24(11-13-25)16-19-14-18(23-29-19)15-26-9-5-8-22(26)27/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
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PubMed
1.10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]-HEAT from human Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 12: 2443-6 (2002)


BindingDB Entry DOI: 10.7270/Q2FB528D
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50116940
PNG
(1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
Show InChI InChI=1S/C22H30N4O3/c1-17(2)28-21-7-4-3-6-20(21)25-12-10-24(11-13-25)16-19-14-18(23-29-19)15-26-9-5-8-22(26)27/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
Reactome pathway
KEGG

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DrugBank
antibodypedia
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PC cid
PC sid
UniChem

Patents


Similars

PubMed
66n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor


Bioorg Med Chem Lett 12: 2443-6 (2002)


BindingDB Entry DOI: 10.7270/Q2FB528D
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50116940
PNG
(1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
Show InChI InChI=1S/C22H30N4O3/c1-17(2)28-21-7-4-3-6-20(21)25-12-10-24(11-13-25)16-19-14-18(23-29-19)15-26-9-5-8-22(26)27/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
2.99E+3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor


Bioorg Med Chem Lett 12: 2443-6 (2002)


BindingDB Entry DOI: 10.7270/Q2FB528D
More data for this
Ligand-Target Pair