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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Alpha-1A adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1a
Synonym	alpha1c alpha1A-adrenoceptor alpha1a Alpha-1C adrenergic receptor Alpha-1A adrenoreceptor Alpha-1A adrenoceptor alpha-1A adrenergic receptor ADRA1C alpha 1C-adrenergic receptor alpha 1A-adrenoreceptor alpha 1A-adrenoceptor adrenergic receptor, alpha 1a adrenergic receptor alpha 1c adrenergic alpha 1c receptor ADRA1L1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV
UniProt	P43140
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL319
IUPHAR	22
DrugBank	N/A

Ligand

Name	Flufylline
Molecular formula	C21H24FN5O3
IUPAC name	7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Molecular weight	413.453
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	1.5
Synonyms	7-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)theophylline CAS_82190-91-8 Flufylline [INN] PMEYQPKJAPXGPS-UHFFFAOYSA-N DTXSID60231611 LS-149562 Sgd-19578 1H-Purine-2,6-dione,7-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-3,7-dihydro-1,3-dimethyl- AC1Q4NID Flufyllin PDSP1_000838 ZINC537738 7-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # CHEMBL2106778 Flufyllinum SCHEMBL684324 1,3-Dimethylxanthine, 7-[4[2-(4-fluorobenzoyl)piperidin-1-yl]ethyl]- 82190-91-8 Flufilina NSC_71255 Theophylline, 7-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)- 7-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione BDBM81981 PDSP2_000825 7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione CTK5E9479 Flufyllinum [Latin] Sgd 195 78 1H-Purine-2,6-dione, 7-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-3,7-dihydro-1,3-dimethyl- AC1L2FUB Flufilina [Spanish] O8G173034U UNII-O8G173034U [ Show all ]
Inchi Key	PMEYQPKJAPXGPS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3
PubChem CID	71255
ChEMBL	N/A
IUPHAR	N/A
BindingDB	81981
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	120.2 nM	PMID2877462	BindingDB

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