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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.
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Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
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	CHEMBL318
IUPHAR	18
DrugBank	N/A

Ligand

Name	1-Methylxanthine
Molecular formula	C6H6N4O2
IUPAC name	1-methyl-3,7-dihydropurine-2,6-dione
Molecular weight	166.14
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	-0.3
Synonyms	SDCCGMLS-0066848.P001 Spectrum5_000519 2,6-Dihydroxy-1-methylpurine AJ-64022 BR-48387 CCRIS 5816 DTXSID30210271 KBio2_000713 M2432 NCGC00095783-01 1-Methyl-3,7-dihydro-1H-purine-2,6-dione SpecPlus_000793 136M374 ST50298911 6136-37-4 AKOS015919510 C-30337 CHEMBL1250 FT-0635988 KBio3_002548 MFCD00005561 PubChem23793 1-methyl-3,7-dihydropurine-2,6-dione 1-methyl-3,9-dihydropurine-2,6-dione Spectrum3_001714 2,6 Dihydroxy-1-methylpurine Xanthine, 1-methyl- AC-28113 AX8059684 CC-04826 DB-025633 HMS3371B10 KS-00000MC9 MolPort-003-665-631 1-Methyl-1H-purine-2,6-diol SCHEMBL12037451 SMR000857247 1-Methylxanthine, 98% Spectrum_000233 3,7-Dihydro-1-methyl-1H-purine-2,6-dione AK-48387 BSPBio_003328 CHEBI:68444 EINECS 228-108-5 KBio2_003281 MCULE-9373290148 NSC_80220 1-Methyl-3,7-dihydro-1H-purine-2,6-dione # SPECTRUM2300329 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl- UNII-7EE8WCA32U 7EE8WCA32U AN-666 C16358 CS-W008449 GS-3924 KBioGR_002423 MLS001333143 1-methyl-1,3,7-trihydropurine-2,6-dione RP22872 1-Methyl-3,9-dihydro-purine-2,6-dione 1-methyl-7H-xanthine Spectrum4_001810 2,6- paragraph signthornoC>>u-1-(1/4)x>>uaNssE ZINC13517144 AC1L2Z0D BDBM82020 CCG-38576 DivK1c_006889 KBio1_001833 LS-162543 MVOYJPOZRLFTCP-UHFFFAOYSA-N 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione SCHEMBL9467551 SPBio_001269 1-Methylxanthine, >=97.0% (HPLC) ST2408818 4CH-014597 AKOS006229655 C-1023 FCH2258284 KBio2_005849 Methylxanthine Oprea1_807160 1-Methyl-3,7-dihydro-purine-2,6-dione 1-Methyl-3,9-dihydro-purine-2,6-dione(1-methyl xanthine) Spectrum2_001195 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;1-Methyl-3,7-dihydro-1H-purine-2,6-dione W7363 AB0025823 ANW-48772 CAS_80220 CTK8B5451 HMS2233F07 KBioSS_000713 MLS001333144 1-Methyl-1H-purine-2,6(3H,7H)-dione SCHEMBL10996 [ Show all ]
Inchi Key	MVOYJPOZRLFTCP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
PubChem CID	80220
ChEMBL	CHEMBL1250
IUPHAR	N/A
BindingDB	N/A
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	9000.0 nM	PMID3172141	ChEMBL
Ki	17000.0 nM	PMID2724296	ChEMBL
Ki	36000.0 nM	PMID8230124, PMID8182711	ChEMBL

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