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 ●DMFold ●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

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	P2Y purinoceptor 1
Species	Homo sapiens (Human)
Gene	P2RY1
Synonym	ATP receptor Purinergic receptor P2Y1 purinergic receptor P2Y Purinergic receptor platelet ADP receptor P2Y1 receptor P2Y1 P2Y purinoceptor 1 P2Y ATP receptor 1 ADP receptor {ECO:0000303\|PubMed:9038354} P2 purinoceptor subtype Y1 [ Show all ]
Disease	Thrombosis
Length	373
Amino acid sequence	MTEVLWPAVPNGTDAAFLAGPGSSWGNSTVASTAAVSSSFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISVYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGSILFLTCISAHRYSGVVYPLKSLGRLKKKNAICISVLVWLIVVVAISPILFYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGLIVRALIYKDLDNSPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPAMCAFNDRVYATYQVTRGLASLNSCVDPILYFLAGDTFRRRLSRATRKASRRSEANLQSKSEDMTLNILPEFKQNGDTSL
UniProt	P47900
Protein Data Bank	4xnv, 4xnw
GPCR-HGmod model	P47900
3D structure model	This structure is from PDB ID 4xnv.
BioLiP	BL0311594,BL0311596, BL0311593, BL0311590,BL0311591,BL0311592, BL0311589, BL0311588, BL0311595,BL0311597
Therapeutic Target Database	T67818
ChEMBL	CHEMBL4315
IUPHAR	323
DrugBank	N/A

Ligand

Name	2-MeSADP
Molecular formula	C11H17N5O10P2S
IUPAC name	[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular weight	473.29
Hydrogen bond acceptor	15
Hydrogen bond donor	6
XlogP	-3.8
Synonyms	2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) ZINC3995387 ((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate 2-Mes-ADP AC1Q6S18 D0U7EQ [3H]2-methylthio-ADP 2-methylthio-ADP AKOS027379362 methylthio-ADP 2-(Methylthio)-Adenosinediphosphate 6AD CHEMBL435402 [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate ((2S,3R,4S,5S)-5-(6-amino-2-(methylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate Adenosine 5'-(trihydrogen diphosphate), 2-(methylthio)- GTPL1710 [3H]2MeSADP 2MeSADP BDBM50118242 SCHEMBL195864 2-(Methylthio)adenosine 5'-diphosphate AC1L3TRY D0BB0O [({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid (3H)2-Mes-ADP 2-methylthio-adenosine-5'-diphosphate adenosine, 2-(methylthio)-, 5'-(trihydrogen diphosphate) GTPL1763 [ Show all ]
Inchi Key	WLMZTKAZJUWXCB-KQYNXXCUSA-N
Inchi ID	InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
PubChem CID	121990
ChEMBL	CHEMBL435402
IUPHAR	1710, 1763
BindingDB	50118242
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.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<10000.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	<100000.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	1.27 nM	PMID15481977	ChEMBL
EC50	1.3 nM	PMID15481977	BindingDB
EC50	1.58 nM	PMID15481977	ChEMBL
EC50	1.6 nM	PMID15481977	BindingDB
EC50	1.88 nM	PMID9554879	ChEMBL
EC50	1.9 nM	PMID9554879	BindingDB
EC50	1.94 nM	PMID9554879	ChEMBL
EC50	2.2 nM	PMID15481977	BindingDB,ChEMBL
EC50	2.45 nM	PMID9554879	ChEMBL
EC50	2.5 nM	PMID9554879, PMID20175517, PMID15481977	BindingDB,ChEMBL
EC50	2.6 nM	PMID15481977	BindingDB,ChEMBL
EC50	3.0 nM	PMID15481977	BindingDB
EC50	3.0 nM	PMID15481977	ChEMBL
EC50	3.2 nM	PMID15481977	BindingDB,ChEMBL
EC50	3.6 nM	PMID15481977	BindingDB,ChEMBL
EC50	3.9 nM	PMID15481977	BindingDB,ChEMBL
EC50	4.7 nM	PMID15481977	BindingDB,ChEMBL
EC50	4.9 nM	PMID15481977	BindingDB,ChEMBL
EC50	5.9 nM	PMID15481977	BindingDB,ChEMBL
EC50	6.0 nM	PMID15481977	BindingDB
EC50	6.0 nM	PMID15481977	ChEMBL
EC50	6.4 nM	PMID11985476	BindingDB,ChEMBL
EC50	7.8 nM	PMID15481977	BindingDB,ChEMBL
EC50	8.6 nM	PMID15481977	BindingDB,ChEMBL
EC50	9.2 nM	PMID15481977	BindingDB,ChEMBL
EC50	9.8 nM	PMID15481977	BindingDB,ChEMBL
EC50	10.0 nM	PMID9554879	BindingDB
EC50	10.3 nM	PMID20192270	BindingDB,ChEMBL
EC50	10.4 nM	PMID9554879	ChEMBL
EC50	10.9 nM	PMID9554879	ChEMBL
EC50	11.0 nM	PMID9554879, PMID16539385, PMID15481977	BindingDB,ChEMBL
EC50	11.2 nM	PMID15481977	ChEMBL
EC50	11.7 nM	PMID15481977	ChEMBL
EC50	12.0 nM	PMID9554879, PMID15481977	BindingDB
EC50	12.1 nM	PMID9554879	ChEMBL
EC50	12.3 nM	PMID17941622, PMID9554879	ChEMBL
EC50	12.4 nM	PMID9554879	ChEMBL
EC50	12.6 nM	PMID15481977	ChEMBL
EC50	12.9 nM	PMID9554879	ChEMBL
EC50	13.0 nM	PMID26447940, PMID9554879, PMID23751098, PMID15481977	BindingDB,ChEMBL
EC50	15.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	15.9 nM	PMID15481977	ChEMBL
EC50	16.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	17.5 nM	PMID15481977	ChEMBL
EC50	17.7 nM	PMID9554879	ChEMBL
EC50	18.0 nM	PMID9554879, PMID15481977	BindingDB
EC50	18.2 nM	PMID15481977	ChEMBL
EC50	19.0 nM	PMID9554879, PMID15481977	BindingDB,ChEMBL
EC50	19.2 nM	PMID9554879	ChEMBL
EC50	19.5 nM	PMID9554879	ChEMBL
EC50	20.0 nM	PMID9554879	BindingDB
EC50	20.7 nM	PMID15481977	ChEMBL
EC50	21.0 nM	PMID15481977	BindingDB
EC50	25.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	27.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	30.9 nM	PMID9554879	ChEMBL
EC50	31.0 nM	PMID9554879	BindingDB
EC50	36.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	53.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	66.5 nM	PMID15481977	ChEMBL
EC50	67.0 nM	PMID15481977	BindingDB
EC50	74.9 nM	PMID15481977	ChEMBL
EC50	75.0 nM	PMID15481977	BindingDB
EC50	100.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	103.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	115.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	145.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	323.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	324.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	378.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	418.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	455.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	595.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	738.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	1520.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	1580.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	1790.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	2270.0 nM	PMID9554879	BindingDB,ChEMBL
EC50	5160.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	5290.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	14800.0 nM	PMID15481977	BindingDB,ChEMBL
EC50	17200.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	<10000.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	22.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	24.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	40.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	100.0 - 3981.07 nM	PMID9154346, PMID12391289	IUPHAR
IC50	150.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	260.0 nM	PMID15481977	BindingDB,ChEMBL
IC50	360.0 nM	PMID15481977	BindingDB,ChEMBL
Kd	49.0 nM	PMID11502873	IUPHAR