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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	851371-22-7
Molecular formula	C17H12N6O
IUPAC name	4-(furan-2-yl)-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine
Molecular weight	316.324
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.7
Synonyms	4''-(furan-2-yl)-N-(pyridin-3-yl)-4,5''-bipyrimidin-2''-amine Adenosine A2b receptor antagonists (inflammation), Almirall CTK2I4385 SCHEMBL5239713 YRPIMMMBNUUYLG-UHFFFAOYSA-N 4'-(Furan-2-yl)-N-(pyridin-3-yl)-[4,5'-bipyrimidin]-2'-amine AS-19599 GTPL5617 168SF9F04E LAS38096 4'-(2-Furyl)-N-(3-pyridinyl)-4,5'-bipyrimidin-2'-amine AJ-64550 D08ECB UNII-168SF9F04E ZINC13981593 (4'-FURAN-2-YL-[4,5']BIPYRIMIDINYL-2'-YL)-PYRIDIN-3-YL-AMINE 4-furan-2-yl-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine BDBM50211685 Kinome_3729 4''-(2-furyl)-N-pyridin-3-yl-4,5''-bipyrimidin-2''-amine CHEMBL375293 MolPort-029-940-546 Y1268 4'-(2-furyl)-N-pyridin-3-yl-4,5'-bipyrimidin-2'-amine AKOS022179022 DTXSID90471104 [4,5'-Bipyrimidin]-2'-amine, 4'-(2-furanyl)-N-3-pyridinyl- (4,5'-Bipyrimidin)-2'-amine, 4'-(2-furanyl)-N-3-pyridinyl- C17H12N6O LAS-38096 [ Show all ]
Inchi Key	YRPIMMMBNUUYLG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)
PubChem CID	11716665
ChEMBL	CHEMBL375293
IUPHAR	5617
BindingDB	50211685
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
417558	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
417559	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
417560	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
417562	Adenosine receptor A2b	Q60614	Adora2b	Mus musculus (Mouse)	332
417561	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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