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GPCR

NameThromboxane A2 receptor
SpeciesHomo sapiens (Human)
GeneTBXA2R
SynonymTXA2-R
TP receptor
prostanoid TP receptor
DiseaseDiabetic neuropathy
Acute myocardial infarction
Allergic asthma
Allergic rhinitis
Angina pectoris
[ Show all ]
Length343
Amino acid sequenceMWPNGSSLGPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGQEAAQQRPRDSEVEMMAQLLGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLSTRPRSLSLQPQLTQRSGLQ
UniProtP21731
Protein Data Bank6iiu, 6iiv
GPCR-HGmod modelP21731
3D structure modelThis structure is from PDB ID 6iiu.
BioLiPBL0436517, BL0436516, BL0436518, BL0436515, BL0436513, BL0436514
Therapeutic Target DatabaseT76198
ChEMBLCHEMBL2069
IUPHAR346
DrugBankBE0000759

Ligand

NameI-BOP
Molecular formulaC23H29IO5
IUPAC name(Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
Molecular weight512.384
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.0
Synonyms(Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
128719-90-4
1795AH
7-[(1S,2R,3R,4R)-3-[(1E,3R)-3-HYDROXY-4-(4-IODOPHENOXY)-1-BUTENYL]-7-OXABICYCLO[2.2.1]HEPT-2-YL]-5Z-HEPTENOIC ACID
[ Show all ]
Inchi KeyUYFMSCHBODMWON-HBHIRWTLSA-N
Inchi IDInChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
PubChem CID5311175
ChEMBLCHEMBL2113346
IUPHAR1938
BindingDB82512
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5050.0 nMPMID1826745BindingDB,ChEMBL
Kd0.48 - 1.16 nMPMID1830308IUPHAR
Ki1.4 nMPMID7965765BindingDB
Ki3.7 nMPMID7965765BindingDB

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