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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	Cavia porcellus (Guinea pig)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPHSVSAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIASLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLSKIEMAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLSKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCHKPTILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPEPPIDEDLPEEKVDD
UniProt	P47745
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	CHEMBL2304404
IUPHAR	N/A
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	Lopac-P-1784 BL 191 Theobromine, 1-(5-oxohexyl)- MLS001201764 NCGC00067069-05 BSPBio_003439 V0152 NCGC00015801-05 NSC637086 CHEBI:7986 NCGC00067069-02 Pentopak D09QEI 1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion Pentoxifylline [USAN:USP:INN:BAN:JAN] DTXSID7023437 3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione Pentoxiphylline EU-0100936 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione # Pharmakon1600-01503611 HMS1922E16 3tvx Ralofect HMS3393N06 AC-8381 SPBio_001221 J10071 AS-13662 SR-01000075641 BBL016497 SR-01000075641-7 LS-149385 BPBio1_000167 Tox21_110223_1 NC00255 NCGC00261621-01 C13H18N4O3 VZ33607 NCGC00015801-08 Oxpentifylline cis-9-Octadecenoyl coenzyme A Pentoxifilina [INN-Spanish] Dimethyloxohexylxanthine 1-(5-oxohexyl)theobromine (pentoxifylline) Pentoxifyllinum [INN-Latin] EHT 0202 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione Pentoxyfylline FT-0657886 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione Prestwick1_000196 HMS2093G21 SBI-0050910.P003 HY-B0715 Agapurin Retard Spectrum2_001181 KBio2_004492 KBioGR_000893 BG0286 STK177321 MLS000079026 BRN 0558929 Trental (TN) NCGC00015801-03 NSC-637086 CCG-36382 NCGC00015801-12 PDSP1_001015 CTK8G2308 Pentoxifylline (JAN/USP/INN) DSSTox_GSID_23437 2a3c Pentoxin (TN) EHT0201 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Pentoxyphyllin Hemovas 3arr Prestwick_608 HMS3262L14 AB00052363_18 SD6QCT3TSU Ikomio API0003788 Spectrum5_001161 Lopac0_000936 BL-191 Torental MLS001424051 NCGC00178062-01 BYPFEZZEUUWMEJ-UHFFFAOYSA-N Vasofirin NCGC00015801-06 NSC758481 NCGC00067069-03 Pentox (TN) 1-(5-Oxohexyl)-3,7-dimethylxanthine Pentoxifylline,(S) Durapental 3,7-Dimethyl-1-(5-oxohexyl) xantine Pentoxiphyllium Flexital (TN) 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione PNX HMS2051N06 5-26-14-00081 (Beilstein Handbook Reference) Rentylin HMS3712H13 AC1L1IUN SPBio_002072 KBio1_000729 Azupentat SR-01000075641-1 BCP29306 SR-01000075641-9 MCULE-9951939936 BRD-K57569181-001-05-1 Tox21_500936 NCGC00015801-01 NINDS_000729 CAS-1677687 ZINC1530776 NCGC00015801-09 P 1784 CPD000035998 Pentoxifyllin DivK1c_000729 Pentoxil EHT-0201 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione Pentoxyifylline GTPL7095 3,7-Dimethyl-1-(5-oxohexyl)xanthine Prestwick2_000196 HMS2095H13 AB00052363 SC-23298 I06-1592 AKOS000541484 Spectrum3_001820 KBio2_007060 KBioSS_001924 BIDD:GT0174 SW196777-4 MLS000758298 NCGC00067069-04 BSPBio_000151 UNII-SD6QCT3TSU NCGC00015801-04 NSC-758481 CCRIS 6832 NCGC00015801-17 PDSP2_000999 D00501 Pentoxifylline [USAN:INN:JAN] DSSTox_RID_77028 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione Pentoxiphyllin EINECS 229-374-5 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione Pentoxyphylline HMS1568H13 3aru Px HMS3370D09 AB00052363_21 SMR000035998 IN1161 Artal (TN) Spectrum_001444 SR-01000075641-4 LP00936 BL191 Tox21_110223 MolPort-001-823-263 NCGC00178062-02 C07424 Vazofirin NCGC00015801-07 Opera_ID_1800 CHEMBL628 Pentoxifilina DB00806 1-(5-Oxohexyl)theobromine Pentoxifyllinum EHT 0201 3,7-dimethyl-1-(5-oxohexyl)-1,3,7-trihydropurine-2,6-dione Pentoxyfilline FT-0603570 3,7-dimethyl-1-(5-oxohexyl)-xanthine Prestwick0_000196 HMS2090H13 6493-05-6 SAM001247011 HMS502E11 Agapurin SPECTRUM1503611 KBio2_001924 BAS 00897429 BDBM10850 ST50242554 MFCD00063379 BRD-K57569181-001-16-8 Trental NCGC00015801-02 NSC 637086 CAS-6493-05-6 NCGC00015801-10 P2050 CS-2954 DSSTox_CID_3437 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- Pentoxil (TN) EHT-201 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione PENTOXYPHYLINE H3041 3,7-Dimethyl-1-(5-oxohexyl)xantine Prestwick3_000196 HMS2235C16 AB00052363-17 SCHEMBL34039 IDI1_000729 AN-8052 Spectrum4_000227 KBio3_002942 [ 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	180000.0 nM	PMID8496906	BindingDB,ChEMBL

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