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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50082845'   
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))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


Article DOI: 10.1021/jm990202+
BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


Article DOI: 10.1021/jm990202+
BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair