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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.
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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

Ligand

Name	PSB 603
Molecular formula	C24H25ClN6O4S
IUPAC name	8-[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Molecular weight	529.012
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	3.4
Synonyms	CHEMBL483688 8-[4-[4-(4-chlorophenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine D0Z1ZU PSB603 [3H]PSB603 BDBM50268232 J-002249 CTK8G2646 PSB-603 8-{4-[4-(4-chlorophenyl)piperazine-1-sulfonyl]phenyl}-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione GTPL3284 SCHEMBL17387706 MolPort-023-276-690 8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione D0Y5WQ PSB-603, >=98% (HPLC) ZINC49872110 (8-[4-[4-(4-chlorophenyl)piperazine-1-sulfonyl)phenyl]]-1-propylxanthine AKOS024457472 GTPL5728 [ Show all ]
Inchi Key	OVHCTHHFOHMNFV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
PubChem CID	44185871
ChEMBL	CHEMBL483688
IUPHAR	5728, 3284
BindingDB	50268232
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	10.0 %	PMID19569717	ChEMBL
Ki	<10000.0 nM	PMID19569717	PDSP,BindingDB,IUPHAR,ChEMBL

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