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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

NameCHEMBL570150
Molecular formulaC31H42N8O7
IUPAC name(4S)-4-[[4-(4-carbamoylpiperazin-1-yl)-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight638.726
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP1.5
SynonymsBDBM50302639
(S)-4-(4-(4-carbamoylpiperazin-1-yl)-6-phenylpyrimidine-2-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
Inchi KeyBIMYKYJNZDMNIX-QHCPKHFHSA-N
Inchi IDInChI=1S/C31H42N8O7/c1-2-3-7-20-46-31(45)39-18-14-37(15-19-39)29(43)23(10-11-26(40)41)34-28(42)27-33-24(22-8-5-4-6-9-22)21-25(35-27)36-12-16-38(17-13-36)30(32)44/h4-6,8-9,21,23H,2-3,7,10-20H2,1H3,(H2,32,44)(H,34,42)(H,40,41)/t23-/m0/s1
PubChem CID45485905
ChEMBLCHEMBL570150
IUPHARN/A
BindingDB50302639
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC503600.0 nMPMID19796941BindingDB,ChEMBL
Ki5.8 nMPMID19796941BindingDB,ChEMBL
Ratio IC501.0 -PMID19796941ChEMBL
Ratio IC504.7 -PMID19796941ChEMBL

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