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GLASS

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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

Ligand

Name	3-Isobutyl-1-methylxanthine
Molecular formula	C10H14N4O2
IUPAC name	1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Molecular weight	222.248
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.5
Synonyms	BC219667 Lopac-I-5879 Bio2_000887 MLS001056732 CCG-39624 1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione CTK3J1633 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- EINECS 249-259-3 3 Isobutyl 1 methylxanthine HMS2090J10 3-Isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione HSCI1_000261 3-isobutyl-1-methylxanthine (ibmx) IMX 3ecn KBio2_002566 AK-84450 KBio3_003044 NCGC00015559-10 NCGC00261327-01 PDSP2_000322 SPBio_001810 SR-01000075185 VZ21530 NCGC00015559-02 KBioGR_002566 BDBM50027176 LS-162537 BS0316 CHEBI:43253 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione D0R6MT 1zkn GL2425 3-ISOBUTHYL-1-METHYLXANTHINE HMS3369E16 3-isobutyl-1-methyl-7H-purine-2,6-dione I14-18716 3-Isobutyl-1-methylxanthine, BioUltra, >=99% Isobutyltheophylline 3qi4 KBio2_005629 ALBB-024315 NCGC00015559-05 NCGC00094009-02 NSC-165960 SC-84962 Spectrum2_001705 ST055758 Xanthine, 3-isobutyl-1-methyl- MLS001066424 KS-00001CXM Bio1_001434 Methylisobutylxanthine C13708 cMAP_000087 DivK1c_000922 2hd1 HMS1792I15 3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione HMS3648O18 3-Isobutyl-1-methyl-xanthine IDI1_000922 3-Isobutyl-Methylxanthine KBio1_000922 AC1Q1PM4 KBio3_000906 AX8087568 NCGC00015559-08 NCGC00094009-05 Oprea1_228781 SMR000326697 Spectrum4_001052 Tox21_500642 MolPort-001-792-510 BCBcMAP01_000110 Lopac0_000642 BRD-K94979336-001-06-9 CCRIS 4290 1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione D03ADX 1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)- EU-0100642 3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione HMS2231C11 3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione HY-12318 3-Isobutyl-1-methylxanthine, 99+% IN1293 3itu KBio2_003061 AKOS003390599 KBioGR_000493 NCGC00015559-11 NINDS_000922 R4973 SPECTRUM1505298 SR-01000075185-1 WLN: T56 BM DN FNVNVJ F1Y1&1 H1 NCGC00015559-03 KBioSS_000493 Bio1_000456 MCULE-3854999514 BSPBio_001153 1-methyl-3-isobutyl-xanthine DB-047466 2-Acetoxy-Benzoic Acid GTPL388 3-Isobutyl 1-methylxanthine HMS3403I15 3-isobutyl-1-methyl-7H-xanthine IBMX 3-isobutyl-1-methylxantliine J-640140 822I584 KBio2_007702 ANW-54495 NCGC00015559-06 NCGC00094009-03 NSC165960 SC2964 Spectrum2_001735 STL558248 ZINC3861807 MolMap_000030 B7206 L001156 Bio2_000407 MFCD00005584 CCG-39513 1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione CS-3361 1H-Purine-2, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- DTXSID0040549 2r8q HMS1990I15 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione HMS502O04 IDI1_002162 KBio2_000493 AJ-46242 KBio3_002878 NCGC00015559-09 NCGC00094009-06 PDSP1_000324 SPBio_001690 Spectrum5_001856 UNII-TBT296U68M NCGC00015559-01 BDBM15336 LP00642 BRD-K94979336-001-09-3 CHEBI:34795 1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione D0GY2T 1zkl FT-0615920 3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione HMS3262A05 3-Isobutyl-1-methyl-3,9-dihydro-purine-2,6-dione I 5879 3-Isobutyl-1-methylxanthine, >=99% (HPLC), powder isobutylmethylxanthine 3jwr KBio2_005134 AKOS015903085 KBioGR_001344 NCGC00015559-04 NCGC00094009-01 NSC 165960 SC 2964 SPECTRUM2300204 SR-01000075185-6 Xanthine, 1-methyl-3-(2-methylpropyl) KBioSS_002575 Bio1_000945 Methyl-isobutylxanthine BSPBio_003558 CHEMBL275084 1-METHYL-3-ISOBUTYLXANTHINE DB07954 28822-58-4 HMS1362I15 3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione HMS3604D14 3-isobutyl-1-methyl-9H-xanthine IBMX(NSC165960; SC2964) 3-Isobutyl-1-methyxanthine J-800144 AC1L1GNB KBio3_000905 APIXJSLKIYYUKG-UHFFFAOYSA-N NCGC00015559-07 NCGC00094009-04 Oprea1_135287 SCHEMBL50315 Spectrum3_001958 TBT296U68M [Eur J Pharmacol 170: 35 (1989)] MolPort-001-737-339 [ Show all ]
Inchi Key	APIXJSLKIYYUKG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
PubChem CID	3758
ChEMBL	CHEMBL275084
IUPHAR	388
BindingDB	15336
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Affinity constant	2.0 uM	PMID6279840	ChEMBL
Kd	5900.0 nM	PMID15771445	BindingDB,ChEMBL
KD hydro	19.0 mM	PMID15771445	ChEMBL
Ki	7943.28 nM	PMID7798201	IUPHAR

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