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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	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	pentoxifylline
Molecular formula	C13H18N4O3
IUPAC name	3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
Molecular weight	278.312
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	0.3
Synonyms	NCGC00015801-09 CPD000035998 Prestwick1_000196 DivK1c_000729 SBI-0050910.P003 EHT-0201 Spectrum2_001181 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione GTPL7095 SR-01000075641-7 3,7-Dimethyl-1-(5-oxohexyl)xanthine HMS2095H13 Tox21_110223_1 AB00052363 NCGC00261621-01 I06-1592 VZ33607 AKOS000541484 Oxpentifylline KBio2_007060 BCP29306 Pentoxifilina [INN-Spanish] MCULE-9951939936 BRD-K57569181-001-05-1 Pentoxifyllinum [INN-Latin] NCGC00015801-01 CAS-1677687 Pentoxyfylline CCRIS 6832 Pentoxyphyllin NCGC00015801-17 D00501 Prestwick_608 DSSTox_RID_77028 SD6QCT3TSU 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione EINECS 229-374-5 Spectrum5_001161 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione HMS1568H13 STK177321 3aru HMS3370D09 Trental (TN) AB00052363_21 NSC-637086 IN1161 Artal (TN) PDSP1_001015 KBioSS_001924 BIDD:GT0174 Pentoxifylline (JAN/USP/INN) MLS000758298 BSPBio_000151 Pentoxin (TN) NCGC00015801-04 CHEMBL628 PNX DB00806 Rentylin 1-(5-Oxohexyl)theobromine EHT 0201 SPBio_002072 3,7-dimethyl-1-(5-oxohexyl)-1,3,7-trihydropurine-2,6-dione FT-0603570 SR-01000075641-1 3,7-dimethyl-1-(5-oxohexyl)-xanthine HMS2090H13 Torental 6493-05-6 NCGC00178062-01 HMS502E11 Vasofirin Agapurin NSC758481 KBio2_001924 BAS 00897429 Pentox (TN) LP00936 BL191 Pentoxifylline,(S) MolPort-001-823-263 C07424 Pentoxiphyllium NCGC00015801-07 Pentoxyifylline NCGC00015801-10 CS-2954 Prestwick2_000196 DSSTox_CID_3437 SC-23298 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- EHT-201 Spectrum3_001820 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione H3041 SR-01000075641-9 3,7-Dimethyl-1-(5-oxohexyl)xantine HMS2235C16 Tox21_500936 AB00052363-17 NINDS_000729 IDI1_000729 ZINC1530776 AN-8052 P 1784 KBio3_002942 BDBM10850 Pentoxifyllin MFCD00063379 BRD-K57569181-001-16-8 Pentoxil NCGC00015801-02 CAS-6493-05-6 CHEBI:7986 Pentoxyphylline NCGC00067069-02 D09QEI Px 1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion DTXSID7023437 SMR000035998 3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione EU-0100936 Spectrum_001444 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione # HMS1922E16 SW196777-4 3tvx NCGC00067069-04 HMS3393N06 UNII-SD6QCT3TSU AC-8381 NSC-758481 J10071 AS-13662 PDSP2_000999 Lopac-P-1784 BL 191 Pentoxifylline [USAN:INN:JAN] MLS001201764 BSPBio_003439 Pentoxiphyllin NCGC00015801-05 NCGC00015801-08 cis-9-Octadecenoyl coenzyme A Prestwick0_000196 Dimethyloxohexylxanthine SAM001247011 1-(5-oxohexyl)theobromine (pentoxifylline) EHT 0202 SPECTRUM1503611 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione FT-0657886 SR-01000075641-4 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione HMS2093G21 Tox21_110223 NCGC00178062-02 HY-B0715 Vazofirin Agapurin Retard Opera_ID_1800 KBio2_004492 BBL016497 Pentoxifilina LS-149385 BPBio1_000167 Pentoxifyllinum NC00255 C13H18N4O3 Pentoxyfilline PENTOXYPHYLINE NCGC00015801-12 CTK8G2308 Prestwick3_000196 DSSTox_GSID_23437 SCHEMBL34039 2a3c EHT0201 Spectrum4_000227 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Hemovas ST50242554 3arr HMS3262L14 Trental AB00052363_18 NSC 637086 Ikomio API0003788 P2050 KBioGR_000893 BG0286 MLS000079026 BRN 0558929 Pentoxil (TN) NCGC00015801-03 CCG-36382 Pharmakon1600-01503611 NCGC00067069-03 Ralofect 1-(5-Oxohexyl)-3,7-dimethylxanthine Durapental SPBio_001221 3,7-Dimethyl-1-(5-oxohexyl) xantine Flexital (TN) SR-01000075641 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione HMS2051N06 Theobromine, 1-(5-oxohexyl)- 5-26-14-00081 (Beilstein Handbook Reference) NCGC00067069-05 HMS3712H13 V0152 AC1L1IUN NSC637086 KBio1_000729 Azupentat Pentopak Lopac0_000936 BL-191 Pentoxifylline [USAN:USP:INN:BAN:JAN] MLS001424051 BYPFEZZEUUWMEJ-UHFFFAOYSA-N Pentoxiphylline NCGC00015801-06 [ Show all ]
Inchi Key	BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
PubChem CID	4740
ChEMBL	CHEMBL628
IUPHAR	7095
BindingDB	10850
DrugBank	DB00806
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID3010074, PMID2997628	BindingDB

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