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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 = 'BDBM50068832'   
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))
BDBM50068832
PNG
(2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CNC(=O)C1C(C(C(=O)NCCCN2CCC(CC2)c2ccccc2)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:29,t:26|
Show InChI InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(24-10-12-25(13-11-24)35(38)39)27(21(2)33-20)30(37)32-16-7-17-34-18-14-23(15-19-34)22-8-5-4-6-9-22/h4-6,8-13,23,26,28H,7,14-19H2,1-3H3,(H,31,36)(H,32,37)
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Article
PubMed
6.17n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity was determined for the alpha-1A adrenergic receptor


J Med Chem 41: 5320-33 (1999)


Article DOI: 10.1021/jm980506g
BindingDB Entry DOI: 10.7270/Q2R78DCS
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50068832
PNG
(2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CNC(=O)C1C(C(C(=O)NCCCN2CCC(CC2)c2ccccc2)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:29,t:26|
Show InChI InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(24-10-12-25(13-11-24)35(38)39)27(21(2)33-20)30(37)32-16-7-17-34-18-14-23(15-19-34)22-8-5-4-6-9-22/h4-6,8-13,23,26,28H,7,14-19H2,1-3H3,(H,31,36)(H,32,37)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor


Citation and Details

Article DOI: 10.1007/s00044-004-0120-9
BindingDB Entry DOI: 10.7270/Q251424N
More data for this
Ligand-Target Pair