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GPCR

NameP2Y purinoceptor 1
SpeciesHomo sapiens (Human)
GeneP2RY1
SynonymATP receptor
Purinergic receptor P2Y1
purinergic receptor P2Y
Purinergic receptor
platelet ADP receptor
[ Show all ]
DiseaseThrombosis
Length373
Amino acid sequenceMTEVLWPAVPNGTDAAFLAGPGSSWGNSTVASTAAVSSSFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISVYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGSILFLTCISAHRYSGVVYPLKSLGRLKKKNAICISVLVWLIVVVAISPILFYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGLIVRALIYKDLDNSPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPAMCAFNDRVYATYQVTRGLASLNSCVDPILYFLAGDTFRRRLSRATRKASRRSEANLQSKSEDMTLNILPEFKQNGDTSL
UniProtP47900
Protein Data Bank4xnv, 4xnw
GPCR-HGmod modelP47900
3D structure modelThis structure is from PDB ID 4xnv.
BioLiPBL0311594,BL0311596, BL0311593, BL0311590,BL0311591,BL0311592, BL0311589, BL0311588, BL0311595,BL0311597
Therapeutic Target DatabaseT67818
ChEMBLCHEMBL4315
IUPHAR323
DrugBankN/A

Ligand

NameCHEMBL129841
Molecular formulaC11H17N5O9P2
IUPAC name[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Molecular weight425.231
Hydrogen bond acceptor13
Hydrogen bond donor5
XlogP-2.9
Synonymsn6-methyl-2'-deoxyadenosine-3',5'-bisphosphate
[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
J-000339
MRS 2179
BDBM50318029
[ Show all ]
Inchi KeyCCPLITQNIFLYQB-XLPZGREQSA-N
Inchi IDInChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
PubChem CID5311303
ChEMBLCHEMBL129841
IUPHARN/A
BindingDB50318029, 50118229
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.

Experimental Data

ParameterValueReferenceDatabase source
IC50210.0 nMPMID15481977BindingDB,ChEMBL
IC50320.0 nMPMID15481977BindingDB,ChEMBL
IC50330.0 nMPMID15481977BindingDB,ChEMBL
IC50480.0 nMPMID15481977BindingDB,ChEMBL
IC50508.0 nMPMID20394377BindingDB
IC50660.0 nMPMID15481977BindingDB,ChEMBL
IC50740.0 nMPMID15481977BindingDB,ChEMBL
IC50980.0 nMPMID15481977BindingDB,ChEMBL
IC502250.0 nMPMID26588064ChEMBL
Kb<1000.0 nMPMID9554879ChEMBL
Kb100.0 nMPMID11831909ChEMBL
Kb166.0 nMPMID9554879ChEMBL
Kb177.0 nMPMID9554879ChEMBL
Kb184.0 nMPMID9554879ChEMBL
Kb185.0 nMPMID9554879ChEMBL
Kb229.0 nMPMID9554879ChEMBL
Kb246.0 nMPMID9554879ChEMBL
Kb501.0 nMPMID9554879ChEMBL
Kb507.0 nMPMID9554879ChEMBL
Kb519.0 nMPMID9554879ChEMBL
Kb773.0 nMPMID9554879ChEMBL
Kb4250.0 nMPMID9554879ChEMBL
Kb10400.0 nMPMID9554879ChEMBL
Kd109.0 nMPMID18445527BindingDB,ChEMBL
Kd281.84 nMPMID11831909BindingDB,ChEMBL

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