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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

NameCHEMBL172297
Molecular formulaC31H36N4O7S3
IUPAC nameN-[3-[6-[(4-tert-butylphenyl)sulfonylamino]-2-cyclopropyl-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxypropyl]thiophene-2-sulfonamide
Molecular weight672.83
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP6.1
SynonymsN-[3-[2-Cyclopropyl-5-(2-methoxyphenoxy)6-(4-tert-butylphenylsulfonylamino)-4-pyrimidinyloxy]propyl]thiophene-2-sulfonamide
BCRJIIJVFJJYRD-UHFFFAOYSA-N
Thiophene-2-sulfonic acid {3-[6-(4-tert-butyl-benzenesulfonylamino)-2-cyclopropyl-5-(2-methoxy-phenoxy)-pyrimidin-4-yloxy]-propyl}-amide
4-tert.-butyl-N-[6-(3-(2-thiophenesulfonylamino)-propoxy)-5-(o-methoxyphenoxy)-2-cyclopropyl-4-pyrimidinyl]-benzene-sulfonamide
p-tert.-butyl-N-[6-(3-(2-thiophene-sulfonylamino)-propoxy)-5-(o-methoxyphenoxy)-2-cyclopropyl-4-pyrimidinyl]benzene-sulfonamide
[ Show all ]
Inchi KeyBCRJIIJVFJJYRD-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H36N4O7S3/c1-31(2,3)22-14-16-23(17-15-22)44(36,37)35-29-27(42-25-10-6-5-9-24(25)40-4)30(34-28(33-29)21-12-13-21)41-19-8-18-32-45(38,39)26-11-7-20-43-26/h5-7,9-11,14-17,20-21,32H,8,12-13,18-19H2,1-4H3,(H,33,34,35)
PubChem CID9831249
ChEMBLCHEMBL172297
IUPHARN/A
BindingDB50124419
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
IC5014.0 nMPMID12617928BindingDB,ChEMBL

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