Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

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.
Go back to previous page.

GPCR

Name	Adenosine receptor A1
Species	Bos taurus (Bovine)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPRTYFHTCLKVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAVVAITGCWILSFVVGLTPMFGWNNLSAVERDWLANGSVGEPVIECQFEKVISMEYMVYFNFFVWVLPPLLLMVLIYMEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHMPRILIYIAIFLSHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPVDEDAPAERPDD
UniProt	P28190
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	CHEMBL4975
IUPHAR	N/A
DrugBank	N/A

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	DB-047466 2-Acetoxy-Benzoic Acid NCGC00094009-05 GTPL388 3-Isobutyl 1-methylxanthine Oprea1_228781 HMS3403I15 3-isobutyl-1-methyl-7H-xanthine SMR000326697 IBMX 3-isobutyl-1-methylxantliine Spectrum4_001052 J-640140 822I584 Tox21_500642 KBio2_007702 ANW-54495 KBioSS_000493 Bio1_000456 MCULE-3854999514 BSPBio_001153 MolPort-001-792-510 1-methyl-3-isobutyl-xanthine NCGC00015559-08 1H-Purine-2, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- NCGC00015559-11 DTXSID0040549 2r8q NINDS_000922 HMS1990I15 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione R4973 HMS502O04 SPECTRUM1505298 IDI1_002162 SR-01000075185-1 KBio2_000493 AJ-46242 WLN: T56 BM DN FNVNVJ F1Y1&1 H1 KBio3_002878 B7206 L001156 Bio2_000407 MFCD00005584 CCG-39513 1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione NCGC00015559-03 CS-3361 1zkl NCGC00094009-03 FT-0615920 3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione NSC165960 HMS3262A05 3-Isobutyl-1-methyl-3,9-dihydro-purine-2,6-dione SC2964 I 5879 3-Isobutyl-1-methylxanthine, >=99% (HPLC), powder Spectrum2_001735 isobutylmethylxanthine 3jwr STL558248 KBio2_005134 AKOS015903085 ZINC3861807 KBioGR_001344 BDBM15336 LP00642 BRD-K94979336-001-09-3 MolMap_000030 CHEBI:34795 1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione NCGC00015559-06 D0GY2T NCGC00015559-09 DB07954 28822-58-4 NCGC00094009-06 HMS1362I15 3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione PDSP1_000324 HMS3604D14 3-isobutyl-1-methyl-9H-xanthine SPBio_001690 IBMX(NSC165960; SC2964) 3-Isobutyl-1-methyxanthine Spectrum5_001856 J-800144 AC1L1GNB UNII-TBT296U68M KBio3_000905 APIXJSLKIYYUKG-UHFFFAOYSA-N KBioSS_002575 Bio1_000945 Methyl-isobutylxanthine BSPBio_003558 NCGC00015559-01 CHEMBL275084 1-METHYL-3-ISOBUTYLXANTHINE 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- NCGC00094009-01 EINECS 249-259-3 3 Isobutyl 1 methylxanthine NSC 165960 HMS2090J10 3-Isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione SC 2964 HSCI1_000261 3-isobutyl-1-methylxanthine (ibmx) SPECTRUM2300204 IMX 3ecn SR-01000075185-6 KBio2_002566 AK-84450 Xanthine, 1-methyl-3-(2-methylpropyl) KBio3_003044 BC219667 Lopac-I-5879 Bio2_000887 MLS001056732 CCG-39624 1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione NCGC00015559-04 CTK3J1633 D0R6MT 1zkn NCGC00094009-04 GL2425 3-ISOBUTHYL-1-METHYLXANTHINE Oprea1_135287 HMS3369E16 3-isobutyl-1-methyl-7H-purine-2,6-dione SCHEMBL50315 I14-18716 3-Isobutyl-1-methylxanthine, BioUltra, >=99% Spectrum3_001958 Isobutyltheophylline 3qi4 TBT296U68M KBio2_005629 ALBB-024315 [Eur J Pharmacol 170: 35 (1989)] KBioGR_002566 BDBM50027176 LS-162537 BS0316 MolPort-001-737-339 CHEBI:43253 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione NCGC00015559-07 NCGC00015559-10 DivK1c_000922 2hd1 NCGC00261327-01 HMS1792I15 3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione PDSP2_000322 HMS3648O18 3-Isobutyl-1-methyl-xanthine SPBio_001810 IDI1_000922 3-Isobutyl-Methylxanthine SR-01000075185 KBio1_000922 AC1Q1PM4 VZ21530 KBio3_000906 AX8087568 KS-00001CXM Bio1_001434 Methylisobutylxanthine C13708 NCGC00015559-02 cMAP_000087 1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)- NCGC00094009-02 EU-0100642 3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione NSC-165960 HMS2231C11 3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione SC-84962 HY-12318 3-Isobutyl-1-methylxanthine, 99+% Spectrum2_001705 IN1293 3itu ST055758 KBio2_003061 AKOS003390599 Xanthine, 3-isobutyl-1-methyl- KBioGR_000493 BCBcMAP01_000110 Lopac0_000642 BRD-K94979336-001-06-9 MLS001066424 CCRIS 4290 1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione NCGC00015559-05 D03ADX [ 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
Ki	2500.0 nM	PMID2997628	PDSP,BindingDB
Ki	7000.0 nM	PMID6279840	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417