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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

NameCHEMBL172030
Molecular formulaC31H32N6O7S3
IUPAC nameN-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl]thiophene-2-sulfonamide
Molecular weight696.812
Hydrogen bond acceptor14
Hydrogen bond donor2
XlogP5.2
SynonymsBDBM50124429
N-[2-[5-(2-Methoxyphenoxy)6-(4-tert-butylphenylsulfonylamino)-2,2'-bipyrimidine-4-yloxy]ethyl]thiophene-2-sulfonamide
Thiophene-2-sulfonic acid {2-[6-(4-tert-butyl-benzenesulfonylamino)-5-(2-methoxy-phenoxy)-[2,2'']bipyrimidinyl-4-yloxy]-ethyl}-amide
Inchi KeyASUNSLBCCFVKJD-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H32N6O7S3/c1-31(2,3)21-12-14-22(15-13-21)46(38,39)37-27-26(44-24-10-6-5-9-23(24)42-4)30(36-29(35-27)28-32-16-8-17-33-28)43-19-18-34-47(40,41)25-11-7-20-45-25/h5-17,20,34H,18-19H2,1-4H3,(H,35,36,37)
PubChem CID9853077
ChEMBLCHEMBL172030
IUPHARN/A
BindingDB50124429
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.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC5064.0 nMPMID12617928BindingDB,ChEMBL

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