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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 = 'BDBM50068839'   
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))
BDBM50068839
PNG
(1-(3-{[5-Carbamoyl-2,6-dimethyl-4-(4-nitro-phenyl)...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc(cc2)[N+]([O-])=O)C(N)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C31H37N5O6/c1-20-25(28(32)37)27(22-10-12-24(13-11-22)36(40)41)26(21(2)34-20)29(38)33-16-7-17-35-18-14-31(15-19-35,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,25,27H,7,14-19H2,1-3H3,(H2,32,37)(H,33,38)
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.840n/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))
BDBM50068839
PNG
(1-(3-{[5-Carbamoyl-2,6-dimethyl-4-(4-nitro-phenyl)...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc(cc2)[N+]([O-])=O)C(N)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C31H37N5O6/c1-20-25(28(32)37)27(22-10-12-24(13-11-22)36(40)41)26(21(2)34-20)29(38)33-16-7-17-35-18-14-31(15-19-35,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,25,27H,7,14-19H2,1-3H3,(H2,32,37)(H,33,38)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
2.40n/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: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair