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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

NameCHEMBL3892685
Molecular formulaC38H36ClFN6O2S2
IUPAC name1-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
Molecular weight727.314
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP9.5
SynonymsBDBM245367
SCHEMBL16806314
US9428504, 116
Inchi KeyAJCOWEQXGROENI-UHFFFAOYSA-N
Inchi IDInChI=1S/C38H36ClFN6O2S2/c1-37(2,3)20-45-17-15-38(16-18-45)21-46(33-28(47)14-12-23(31(33)38)34-43-32-24(39)7-6-10-29(32)49-34)27-9-5-4-8-25(27)41-35(48)44-36-42-26-13-11-22(40)19-30(26)50-36/h4-14,19,47H,15-18,20-21H2,1-3H3,(H2,41,42,44,48)
PubChem CID136996933
ChEMBLCHEMBL3892685
IUPHARN/A
BindingDB245367
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
Ki36.2 nM, NoneBindingDB,ChEMBL

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