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GPCR

NameEndothelin-1 receptor
SpeciesHomo sapiens (Human)
GeneEDNRA
SynonymET-A
ETA receptor
ET-AR
ENDOR
ETA-R
[ Show all ]
DiseaseVasospasm following subarachnoid hemorrhage
Unspecified
Solid tumours
Pulmonary hypertension
Pulmonary arterial hypertension
[ 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

NameCHEMBL31662
Molecular formulaC27H22O5
IUPAC name(2S,3S,4R,5R)-9-(4-ethylphenyl)-12-oxotetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaene-3,4-dicarboxylic acid
Molecular weight426.468
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.5
SynonymsBDBM50284706
5-(4-ethylphenyl)-7-oxo-(1R,2S)-2,2a,7,11b-tetrahydro-1H-dibenzo[a,e]cyclobuta[c]cycloheptene-1,2-dicarboxylic acid
Inchi KeyAAQHGXPJHYKNDF-UARRHKHWSA-N
Inchi IDInChI=1S/C27H22O5/c1-2-14-7-9-15(10-8-14)16-11-12-18-20(13-16)25(28)19-6-4-3-5-17(19)21-22(18)24(27(31)32)23(21)26(29)30/h3-13,21-24H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+,23-,24+/m0/s1
PubChem CID44279370
ChEMBLCHEMBL31662
IUPHARN/A
BindingDB50284706
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50350.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:13:1401BindingDB,ChEMBL

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