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Target
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 439.5
BDBM50500009
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
3
hits in this display
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Alpha-1A adrenergic receptor
(Homo sapiens (Human))
BDBM50500009
(CHEMBL3740042)
Show SMILES
Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
Show InChI
InChI=1S/C28H29N3O2/c1-21-6-2-5-9-26(21)30-18-16-29(17-19-30)15-14-22-10-12-23(13-11-22)20-31-27(32)24-7-3-4-8-25(24)28(31)33/h2-13H,14-20H2,1H3
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
228
n/a
n/a
n/a
n/a
n/a
n/a
Jinan University
Curated by
ChEMBL
Assay Description
Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Bioorg Med Chem
23:
7735
-
42
(2015)
Article DOI:
10.1016/j.bmc.2015.11.020
BindingDB Entry DOI:
10.7270/Q2K0779G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor
(Homo sapiens (Human))
BDBM50500009
(CHEMBL3740042)
Show SMILES
Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
Show InChI
InChI=1S/C28H29N3O2/c1-21-6-2-5-9-26(21)30-18-16-29(17-19-30)15-14-22-10-12-23(13-11-22)20-31-27(32)24-7-3-4-8-25(24)28(31)33/h2-13H,14-20H2,1H3
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
949
n/a
n/a
n/a
n/a
n/a
n/a
Jinan University
Curated by
ChEMBL
Assay Description
Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Bioorg Med Chem
23:
7735
-
42
(2015)
Article DOI:
10.1016/j.bmc.2015.11.020
BindingDB Entry DOI:
10.7270/Q2K0779G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor
(Homo sapiens (Human))
BDBM50500009
(CHEMBL3740042)
Show SMILES
Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
Show InChI
InChI=1S/C28H29N3O2/c1-21-6-2-5-9-26(21)30-18-16-29(17-19-30)15-14-22-10-12-23(13-11-22)20-31-27(32)24-7-3-4-8-25(24)28(31)33/h2-13H,14-20H2,1H3
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
8.06E+4
n/a
n/a
n/a
n/a
n/a
n/a
Jinan University
Curated by
ChEMBL
Assay Description
Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Bioorg Med Chem
23:
7735
-
42
(2015)
Article DOI:
10.1016/j.bmc.2015.11.020
BindingDB Entry DOI:
10.7270/Q2K0779G
More data for this
Ligand-Target Pair