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GPCR

NameEndothelin-1 receptor
SpeciesHomo sapiens (Human)
GeneEDNRA
SynonymET-A
ETA-R
hET-AR
ETA receptor
ENDOR
[ Show all ]
DiseaseVasospasm following subarachnoid hemorrhage
Hormone refractory prostate cancer
Hormone resistant prostate cancer
Hypertension
Hypotension
[ Show all ]
Length427
Amino acid sequenceMETLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
UniProtP25101
Protein Data BankN/A
GPCR-HGmod modelP25101
3D structure modelThis predicted structure model is from GPCR-EXP P25101.
BioLiPN/A
Therapeutic Target DatabaseT23499
ChEMBLCHEMBL252
IUPHAR219
DrugBankBE0000521

Ligand

NameCHEMBL2163720
Molecular formulaC25H27BrN8O6S
IUPAC name6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
Molecular weight647.505
Hydrogen bond acceptor14
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50395646
Inchi KeyARFNEXZBRRNUKE-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H27BrN8O6S/c1-3-4-12-31-41(35,36)34-21-20(40-19-9-6-5-8-18(19)37-2)24(33-23(32-21)22-27-10-7-11-28-22)38-13-14-39-25-29-15-17(26)16-30-25/h5-11,15-16,31H,3-4,12-14H2,1-2H3,(H,32,33,34)
PubChem CID71455063
ChEMBLCHEMBL2163720
IUPHARN/A
BindingDB50395646
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
IC501.7 nMPMID22862294BindingDB,ChEMBL

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