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	1103458-91-8
Molecular formula	C29H30N6O3
IUPAC name	4-(6-methoxypyridin-3-yl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide
Molecular weight	510.598
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	2.7
Synonyms	BDBM50412987 ZINC40917971 PB11309 BENZAMIDE, 4-(6-METHOXY-3-PYRIDINYL)-N-[2-METHYL-3-[[6-OXO-4-(1-PIPERAZINYL)-1(6H)-PYRIDAZINYL]METHYL]PHENYL]- 4-(6-Methoxy-3-pyridyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-yl-pyridazin-1-yl)methyl]phenyl]benzamide CHEMBL475965 AKOS025291374 SCHEMBL1162246 Benzamide,4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]methyl]phenyl]- 4-(6-Methoxypyridin-3-yl)-N-(2-methyl-3-((6-oxo-4-(piperazin-1-yl)pyridazin-1(6H)-yl)methyl)phenyl)benzamide KB-74940 [ Show all ]
Inchi Key	IFWGJAXMPXZADJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C29H30N6O3/c1-20-24(19-35-28(36)16-25(18-32-35)34-14-12-30-13-15-34)4-3-5-26(20)33-29(37)22-8-6-21(7-9-22)23-10-11-27(38-2)31-17-23/h3-11,16-18,30H,12-15,19H2,1-2H3,(H,33,37)
PubChem CID	25209705
ChEMBL	CHEMBL475965
IUPHAR	N/A
BindingDB	50412987
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	>10.0 %	PMID19146417	ChEMBL

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