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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

NameCHEMBL368945
Molecular formulaC31H29N5O9S3
IUPAC nameN-[2-(1,3-benzodioxol-5-ylmethyl)-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
Molecular weight711.779
Hydrogen bond acceptor15
Hydrogen bond donor2
XlogP4.9
SynonymsN-[2-[2-Piperonyl-5-(2-methoxyphenoxy)6-(5-methyl-2-pyridinylsulfonylamino)-4-pyrimidinyloxy]ethyl]thiophene-2-sulfonamide
5-Methyl-pyridine-2-sulfonic acid {2-benzo[1,3]dioxol-5-ylmethyl-5-(2-methoxy-phenoxy)-6-[2-(thiophene-2-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
BDBM50124450
Inchi KeyAREIPMZPPUMZCQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H29N5O9S3/c1-20-9-12-27(32-18-20)47(37,38)36-30-29(45-24-7-4-3-6-22(24)41-2)31(42-14-13-33-48(39,40)28-8-5-15-46-28)35-26(34-30)17-21-10-11-23-25(16-21)44-19-43-23/h3-12,15-16,18,33H,13-14,17,19H2,1-2H3,(H,34,35,36)
PubChem CID44385412
ChEMBLCHEMBL368945
IUPHARN/A
BindingDB50124450
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
IC502190.0 nMPMID12617928BindingDB,ChEMBL

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