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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

NameCHEMBL3961183
Molecular formulaC38H35Cl2FN6O2S2
IUPAC name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
Molecular weight761.756
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP10.2
SynonymsSCHEMBL16782768
US9428504, 141
BDBM245391
Inchi KeyAZYHDNCJZJWION-UHFFFAOYSA-N
Inchi IDInChI=1S/C38H35Cl2FN6O2S2/c1-37(2,3)19-46-14-12-38(13-15-46)20-47(33-28(48)18-23(41)31(32(33)38)34-42-26-16-21(39)9-11-29(26)50-34)27-7-5-4-6-24(27)43-35(49)45-36-44-25-10-8-22(40)17-30(25)51-36/h4-11,16-18,48H,12-15,19-20H2,1-3H3,(H2,43,44,45,49)
PubChem CID136992583
ChEMBLCHEMBL3961183
IUPHARN/A
BindingDB245391
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
Ki33.9 nM, NoneBindingDB,ChEMBL

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