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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 = 'BDBM50287720'   
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


(Rattus norvegicus (Rat))
BDBM50287720
PNG
(6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...)
Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12
Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
138n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was determined against Alpha-1a adrenergic receptor


Bioorg Med Chem Lett 6: 2103-2106 (1996)


Article DOI: 10.1016/0960-894X(96)00376-9
BindingDB Entry DOI: 10.7270/Q2SJ1KMR
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50287720
PNG
(6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...)
Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12
Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...


Bioorg Med Chem Lett 6: 2103-2106 (1996)


Article DOI: 10.1016/0960-894X(96)00376-9
BindingDB Entry DOI: 10.7270/Q2SJ1KMR
More data for this
Ligand-Target Pair