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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

NameCHEMBL2370246
Molecular formulaC50H63N7O8
IUPAC name2-[(2R,5S,8R,11S,14R,17S)-5,8-bis[(2S)-butan-2-yl]-11-(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
Molecular weight890.095
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP6.6
SynonymsBDBM50032167
[(2R,5S,8R,11S,17S)-5,8-Bis-((S)-sec-butyl)-14-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-11-(1H-indol-3-ylmethyl)-17-isobutyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16hexaaza-cyclooctadec-2-yl]-acetic acid
Inchi KeyDXUYSEURVUTUAF-CYGLQZDSSA-N
Inchi IDInChI=1S/C50H63N7O8/c1-7-28(5)42-48(63)54-38(24-32-26-51-36-20-14-13-17-33(32)36)46(61)57-44(41-34-18-11-9-15-30(34)21-22-31-16-10-12-19-35(31)41)50(65)53-37(23-27(3)4)45(60)52-39(25-40(58)59)47(62)55-43(29(6)8-2)49(64)56-42/h9-20,26-29,37-39,41-44,51H,7-8,21-25H2,1-6H3,(H,52,60)(H,53,65)(H,54,63)(H,55,62)(H,56,64)(H,57,61)(H,58,59)/t28-,29-,37-,38-,39+,42+,43-,44+/m0/s1
PubChem CID73354540
ChEMBLCHEMBL2370246
IUPHARN/A
BindingDB50032167
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMPMID7636842BindingDB,ChEMBL

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