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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 = 'BDBM50068825'   
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))
BDBM50068825
PNG
(1-(3-{[5-Acetyl-2,6-dimethyl-4-(4-nitro-phenyl)-1,...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc(cc2)[N+]([O-])=O)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C32H38N4O6/c1-21-27(23(3)37)29(24-11-13-26(14-12-24)36(40)41)28(22(2)34-21)30(38)33-17-8-18-35-19-15-32(16-20-35,31(39)42-4)25-9-6-5-7-10-25/h5-7,9-14,27,29H,8,15-20H2,1-4H3,(H,33,38)
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Article
PubMed
2.57n/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))
BDBM50068825
PNG
(1-(3-{[5-Acetyl-2,6-dimethyl-4-(4-nitro-phenyl)-1,...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc(cc2)[N+]([O-])=O)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C32H38N4O6/c1-21-27(23(3)37)29(24-11-13-26(14-12-24)36(40)41)28(22(2)34-21)30(38)33-17-8-18-35-19-15-32(16-20-35,31(39)42-4)25-9-6-5-7-10-25/h5-7,9-14,27,29H,8,15-20H2,1-4H3,(H,33,38)
PDB

Reactome pathway
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
2.60n/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