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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

NameCHEMBL175057
Molecular formulaC28H25N9O5S
IUPAC nameN-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
Molecular weight599.626
Hydrogen bond acceptor13
Hydrogen bond donor2
XlogP3.2
SynonymsSCHEMBL7962811
5-Isopropyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-2-[2-(1H-tetrazol-5-yl)-pyridin-4-yl]-pyrimidin-4-yl}-amide
BDBM50124476
Inchi KeyBEGQGXHBEYDHFL-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H25N9O5S/c1-5-14-41-28-24(42-22-9-7-6-8-21(22)40-4)27(35-43(38,39)23-11-10-19(16-30-23)17(2)3)31-25(32-28)18-12-13-29-20(15-18)26-33-36-37-34-26/h1,6-13,15-17H,14H2,2-4H3,(H,31,32,35)(H,33,34,36,37)
PubChem CID10282163
ChEMBLCHEMBL175057
IUPHARN/A
BindingDB50124476
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
IC5023.0 nMPMID12617929BindingDB,ChEMBL

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