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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 = 'BDBM50082825'   
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))
BDBM50082825
PNG
(4-(3,4-Difluoro-phenyl)-3-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1C(N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C31H37F2N3O5/c1-21-26(28(37)40-2)27(22-12-13-24(32)25(33)20-22)36(30(39)34-21)17-9-5-8-16-35-18-14-31(15-19-35,29(38)41-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,26-27H,5,8-9,14-19H2,1-3H3
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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.


J Med Chem 42: 4804-13 (1999)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082825
PNG
(4-(3,4-Difluoro-phenyl)-3-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1C(N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C31H37F2N3O5/c1-21-26(28(37)40-2)27(22-12-13-24(32)25(33)20-22)36(30(39)34-21)17-9-5-8-16-35-18-14-31(15-19-35,29(38)41-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,26-27H,5,8-9,14-19H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/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: 4778-93 (1999)


Article DOI: 10.1021/jm990201h
BindingDB Entry DOI: 10.7270/Q2930SCW
More data for this
Ligand-Target Pair