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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

NameCHEMBL1271691
Molecular formulaC32H31NO8
IUPAC name6-butan-2-yloxy-3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
Molecular weight557.599
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP6.3
Synonyms3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol-5-yl)methyl]-6-sec-butoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
BDBM50329845
Inchi KeyBLQQLPGJOJAEKZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C32H31NO8/c1-4-18(3)41-23-9-10-26-24(15-23)30(34)25(12-19-7-6-8-21(11-19)31(35)36)29(32(37)38)33(26)16-22-14-28-27(39-17-40-28)13-20(22)5-2/h6-11,13-15,18H,4-5,12,16-17H2,1-3H3,(H,35,36)(H,37,38)
PubChem CID52944083
ChEMBLCHEMBL1271691
IUPHARN/A
BindingDB50329845
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC509.9 nMPMID20932745BindingDB,ChEMBL

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