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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

NameCHEMBL416518
Molecular formulaC24H17NO6
IUPAC name3-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)indole-2-carboxylic acid
Molecular weight415.401
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.7
SynonymsBDBM50289227
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-1H-indole-2-carboxylic acid
Inchi KeyARFKWLZSBLEADD-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H17NO6/c26-24(27)23-22(15-6-8-19-21(10-15)31-13-29-19)16-3-1-2-4-17(16)25(23)11-14-5-7-18-20(9-14)30-12-28-18/h1-10H,11-13H2,(H,26,27)
PubChem CID44266549
ChEMBLCHEMBL416518
IUPHARN/A
BindingDB50289227
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC501500.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:9:1061BindingDB,ChEMBL

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