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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameApelin receptor
SpeciesHomo sapiens (Human)
GeneAPLNR
Synonymmsr/apj
GPCR34
G-protein coupled receptor HG11
G-protein coupled receptor APJ
AGTRL1
[ Show all ]
DiseaseN/A
Length380
Amino acid sequenceMEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD
UniProtP35414
Protein Data Bank5vbl
GPCR-HGmod modelP35414
3D structure modelThis structure is from PDB ID 5vbl.
BioLiPBL0380094, BL0380093
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL1628481
IUPHAR36
DrugBankN/A

Ligand

NameCHEMBL2158345
Molecular formulaC18H13N3O6S
IUPAC name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
Molecular weight399.377
Hydrogen bond acceptor9
Hydrogen bond donor0
XlogP2.6
SynonymsSR-01000020409
MLS-0437362.0001
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
AC1OHVTW
MolPort-003-127-652
[ Show all ]
Inchi KeyADBWXKRHRFJRHX-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3
PubChem CID7217946
ChEMBLCHEMBL2158345
IUPHARN/A
BindingDB50393924
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC507250.0 nMPMID23010269BindingDB,ChEMBL

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