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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	Adenosine receptor A1
Species	Oryctolagus cuniculus (Rabbit)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	328
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPETYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKAVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLREVQRAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRRQLSKKASASSGDPHKYYGKELKIAKSLALILFLFALSWLPLHILNCVTLFCPSCQKPSILVYTAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCRPAPAGDGDEDLPEEKPND
UniProt	P34970
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	CHEMBL3947
IUPHAR	N/A
DrugBank	N/A

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	(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 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 [ 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	3.0 nM	PMID8996189	BindingDB

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