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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	Gallus gallus (Chicken)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	324
Amino acid sequence	MAQSVTAFQAAYISIEVLIALVSVPGNILVIWAVKMNQALRDATFCFIVSLAVADVAVGALVIPLAIIINIGPQTEFYSCLMMACPVLILTESSILALLAIAVDRYLRVKIPVRYKSVVTPRRAAVAIACCWIVSFLVGLTPMFGWNNLNKVLGTRDLNVSHSEFVIKCQFETVISMEYMVYFNFFVWVLPPLLLMLLIYLEVFNLIRTQLNKKVSSSSNDPQKYYGKELKIAKSLALVLFLFALSWLPLHILNCITLFCPSCKTPHILTYIAIFLTHGNSAMNPIVYAFRIKKFRTAFLQIWNQYFCCKTNKSSSSSTAETVN
UniProt	P49892
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	CHEMBL2114
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	LS-123765 UGCOFEOEBHUEHA-JXMROGBWSA-N (E)-4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid 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 4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid BW A1433 D0O3SA SCHEMBL6555021 (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid AC1O5QYB BWA-1433 NSC_129447 106465-45-6 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-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-2-propenoic acid BW-A-1433 GTPL443 SCHEMBL6555024 (E)-3-[4-[(1,3-Dipropyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin)-8-yl]phenyl]propenoic acid Adenosine A2b receptor antagonists (coronary artery occlusion), Pennsylvania State University BWA1433 PDSP1_000308 121496-66-0 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)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid [ 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	167.45 nM	PMID11191840	BindingDB

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