Zhang Lab

National University of Singapore

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

Online Services

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

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

●BioLiP ●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 A3
Species	Homo sapiens (Human)
Gene	ADORA3
Synonym	ARA3 Adenosine receptor A3 A3AR A3 receptor TGPCR1
Disease	Cerebrovascular ischaemia Malaria Ischemia Inflammation Hepatocellular carcinoma; Hepatitis C virus infection Glaucoma Cancer [ Show all ]
Length	318
Amino acid sequence	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProt	P0DMS8
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T36059
ChEMBL	CHEMBL256
IUPHAR	21
DrugBank	BE0000354

Ligand

Name	CHEMBL297685
Molecular formula	C19H18FN5O
IUPAC name	1-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]cyclopentan-1-ol
Molecular weight	351.385
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	2.1
Synonyms	1-[2-[6-amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl]-1-cyclopentanol 1-{2-(6-Amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl}-1-cyclopentanol BDBM50095790 1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2-ylethynyl]-cyclopentanol LPAMCBPWGRTOCP-UHFFFAOYSA-N 1-{2-[6-amino-8-(3-fluorophenyl)-9-methyl-9H-2-purinyl]-1-ethynyl}-1-cyclopentanol 1-[[8-(3-Fluorophenyl)-6-amino-9-methyl-9H-purine-2-yl]ethynyl]cyclopentanol SCHEMBL5973197 [ Show all ]
Inchi Key	LPAMCBPWGRTOCP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)
PubChem CID	9841364
ChEMBL	CHEMBL297685
IUPHAR	N/A
BindingDB	50095790
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	1100.0 nM	PMID11170626	BindingDB,ChEMBL

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