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	Mus musculus (Mouse)
Gene	Adora3
Synonym	A3 receptor A3AR Adenosine receptor A3 ARA3 TGPCR1
Disease	N/A for non-human GPCRs
Length	319
Amino acid sequence	MEADNTTETDWLNITYITMEAAIGLCAVVGNMLVIWVVKLNPTLRTTTVYFIVSLALADIAVGVLVIPLAIAVSLQVKMHFYACLFMSCVLLIFTHASIMSLLAIAVHRYLRVKLTVRYRTVTTQRRIWLFLGLCWLVSFLVGLTPMFGWNRKATLASSQNSSTLLCHFRSVVSLDYMVFFSFITWILVPLVVMCIIYLDIFYIIRNKLSQNLTGFRETRAFYGREFKTAKSLFLVLFLFALCWLPLSIINFVSYFDVKIPDVAMCLGILLSHANSMMNPIVYACKIKKFKETYFLILRAVRLCQTSDSLDSNMEQTTE
UniProt	Q61618
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	CHEMBL1075269
IUPHAR	21
DrugBank	N/A

Ligand

Name	CHEMBL256520
Molecular formula	C26H27ClN6O5
IUPAC name	6-[3-[[[2-chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-6-yl]amino]methyl]phenyl]hex-5-ynoic acid
Molecular weight	538.989
Hydrogen bond acceptor	9
Hydrogen bond donor	5
XlogP	1.9
Synonyms	BDBM50377685
Inchi Key	HQMYBQYXNBGGQE-LXILBCFHSA-N
Inchi ID	InChI=1S/C26H27ClN6O5/c1-28-24(38)26-11-16(26)19(20(36)21(26)37)33-13-30-18-22(31-25(27)32-23(18)33)29-12-15-8-5-7-14(10-15)6-3-2-4-9-17(34)35/h5,7-8,10,13,16,19-21,36-37H,2,4,9,11-12H2,1H3,(H,28,38)(H,34,35)(H,29,31,32)/t16-,19-,20+,21+,26+/m1/s1
PubChem CID	44448979
ChEMBL	CHEMBL256520
IUPHAR	N/A
BindingDB	50377685
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	14.0 nM	PMID18424135	BindingDB
Ki	14.4 nM	PMID18424135	ChEMBL

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