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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	BW-A1433
Molecular formula	C20H22N4O4
IUPAC name	(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
Molecular weight	382.42
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.9
Synonyms	2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)- Adenosine A2b receptor antagonists (diabetes), Pennsylvania State University CAS_129447 PDSP1_000446 (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid 4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid BW A1433 D0O3SA SCHEMBL6555021 106465-45-6 AC1O5QYB BWA-1433 NSC_129447 (E)-3-(4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-2-propenoic acid 2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-, (E)- BDBM50037440 PDSP2_000306 (E)-3-[4-[(1,3-Dipropyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin)-8-yl]phenyl]propenoic acid BW-A-1433 GTPL443 SCHEMBL6555024 121496-66-0 Adenosine A2b receptor antagonists (coronary artery occlusion), Pennsylvania State University BWA1433 PDSP1_000308 (E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid 3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid BDBM85036 CHEMBL16997 PDSP2_000444 (E)-4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid LS-123765 UGCOFEOEBHUEHA-JXMROGBWSA-N [ Show all ]
Inchi Key	UGCOFEOEBHUEHA-JXMROGBWSA-N
Inchi ID	InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
PubChem CID	6439089
ChEMBL	CHEMBL16997
IUPHAR	443
BindingDB	85036
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	120.0 nM	PMID8996189	BindingDB
Ki	140.0 nM	PMID10737749	ChEMBL

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