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	alpha,beta-Methylene ATP
Molecular formula	C11H18N5O12P3
IUPAC name	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
Molecular weight	505.209
Hydrogen bond acceptor	16
Hydrogen bond donor	7
XlogP	-5.9
Synonyms	adenosine 5'-[alpha,beta-methylene]triphosphate alpha,beta-meATP APCPP D00QLM LS-15132 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (a,b-Methylene)adenosine 5'-triphosphate 5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine A26612 Adenosine 5'-(a,b-methylenetriphosphate) Adenosine, 5'-(trihydrogen methylenediphosphonate), monoanhydride with phosphoric acid (8CI) ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE C13740 diphosphomethylphosphonic acid adenosyl ester PubChem16902 1ru1 9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphinyl]-.beta.-D-ribofuranosyl]- Adenosine 5'-methylenediphosphono-P2-phosphate Adenosine, 5'-[hydrogen [[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate] (9CI) alphabeta-methylene-adenosine 5'-triphosphate GTPL4093 ZINC8295117 1tmm a,b-Methylene-ATP Adenosine 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate] ATP, a,b-methylene- D0G8YX NCGC00163316-01 [3H]alphabeta-meATP (a,b-Methylene)adenosine triphosphate AC1L3MBA Adenosine 5'-(a,b-methylenetriphosphonate) Adenosine, 5'-methylenediphosphonate, anhydride with H3PO4 (7CI) alpha,beta-MethyleneATP CAWZRIXWFRFUQB-IOSLPCCCSA-N DTXSID20223219 SCHEMBL2345274 1ru2 9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphinyl]-beta-D-ribofuranosyl]- Adenosine 5'-O-[.alpha., .beta.-methylene]-triphosphate Alpha,Beta Methylene ATP AMP-CPP CHEMBL132722 GTPL5405 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryl)methylphosphonic acid 5'-(Hydrogen((hydroxy(phosphonooxy)phosphinyl)methyl)phosphonate)adenosine a,b-Methyleneadenosine 5'-triphosphate Adenosine, 5 -[hydrogen [[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate] alpha,beta-Methyleneadenosine 5'-triphosphate BDBM50118221 DB02596 NYX13NT29D ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid 7292-42-4 AC1Q6S0Q Adenosine 5'-(hydrogen ((hydroxy(phosphonooxy)phosphinyl)methyl)phosphonate) Adenosine, 5'-[hydrogen [[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate] alphabeta-meATP CHEBI:35056 EINECS 230-723-9 UNII-NYX13NT29D 1s26 a,b-Methylene 5'-ATP [ Show all ]
Inchi Key	CAWZRIXWFRFUQB-IOSLPCCCSA-N
Inchi ID	InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
PubChem CID	91557
ChEMBL	CHEMBL132722
IUPHAR	N/A
BindingDB	50118221
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

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
443176	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318
37597	P2Y purinoceptor 1	P49652	P2RY1	Meleagris gallopavo (Wild turkey)	362
37598	P2Y purinoceptor 12	Q9EPX4	P2ry12	Rattus norvegicus (Rat)	343

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