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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

NameCHEMBL3955518
Molecular formulaC30H31Cl2FN6O2S
IUPAC name1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
Molecular weight629.576
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP7.6
SynonymsUS9428504, 178
BDBM245352
SCHEMBL16782870
US9428504, 101
Inchi KeyBRIJIHRHNHGVND-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H31Cl2FN6O2S/c1-29(2,3)15-38-12-10-30(11-13-38)16-39(25-21(40)14-17(33)24(32)23(25)30)20-7-5-4-6-18(20)34-27(41)37-28-35-19-8-9-22(31)36-26(19)42-28/h4-9,14,40H,10-13,15-16H2,1-3H3,(H2,34,35,37,41)
PubChem CID118130684
ChEMBLCHEMBL3955518
IUPHARN/A
BindingDB245352
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki12.2 nM, NoneBindingDB,ChEMBL

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