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GPCR

NameP2Y purinoceptor 12
SpeciesHomo sapiens (Human)
GeneP2RY12
SynonymP2Y12 platelet ADP receptor
P2Y12 receptor
P2YADP
purinergic receptor P2Y
P2Y12
[ Show all ]
DiseaseN/A
Length342
Amino acid sequenceMQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM
UniProtQ9H244
Protein Data Bank4py0, 4pxz, 4ntj
GPCR-HGmod modelQ9H244
3D structure modelThis structure is from PDB ID 4py0.
BioLiPBL0272414,BL0272415, BL0276068, BL0276067, BL0276066, BL0272413
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2001
IUPHAR328
DrugBankBE0000110

Ligand

NameCHEMBL592887
Molecular formulaC34H42F3N5O8
IUPAC name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxypyridine-2-carbonyl]amino]pentanoic acid
Molecular weight705.732
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP4.1
SynonymsBDBM50307615
(4S)5-Oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}-4-{[(6-phenyl-4-{[1-(trifluoroacetyl)iperidin-4-yl]oxy}pyridin-2-yl)carbonyl]amino}pentanoic Acid
Inchi KeyBKCCOLCEJXMQII-SANMLTNESA-N
Inchi IDInChI=1S/C34H42F3N5O8/c1-2-3-7-20-49-33(48)42-18-16-40(17-19-42)31(46)26(10-11-29(43)44)39-30(45)28-22-25(21-27(38-28)23-8-5-4-6-9-23)50-24-12-14-41(15-13-24)32(47)34(35,36)37/h4-6,8-9,21-22,24,26H,2-3,7,10-20H2,1H3,(H,39,45)(H,43,44)/t26-/m0/s1
PubChem CID45141776
ChEMBLCHEMBL592887
IUPHARN/A
BindingDB50307615
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki19.0 nMPMID20141147BindingDB,ChEMBL

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