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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 = 'BDBM50090021'   
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))
BDBM50090021
PNG
(3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-ox...)
Show SMILES CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |c:3|
Show InChI InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
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Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090021
PNG
(3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-ox...)
Show SMILES CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |c:3|
Show InChI InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair