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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

NameCHEMBL329170
Molecular formulaC49H61N7O12
IUPAC name(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
Molecular weight940.064
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP4.3
Synonyms(S)-4-((2S,3S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-3-carboxy-propionylamino}-3-methyl-pentanoylamino)-4-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-butyric acid
BDBM50032215
Inchi KeyCSHJCRKHBQNUTR-NUFMZFPJSA-N
Inchi IDInChI=1S/C49H61N7O12/c1-6-28(4)42(47(65)52-35(21-22-39(58)59)44(62)55-38(49(67)68)24-32-26-50-34-20-14-13-19-33(32)34)56-46(64)37(25-40(60)61)53-45(63)36(23-27(2)3)54-48(66)43(51-29(5)57)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-20,26-28,35-38,41-43,50H,6,21-25H2,1-5H3,(H,51,57)(H,52,65)(H,53,63)(H,54,66)(H,55,62)(H,56,64)(H,58,59)(H,60,61)(H,67,68)/t28-,35-,36-,37-,38-,42-,43-/m0/s1
PubChem CID44327931
ChEMBLCHEMBL329170
IUPHARN/A
BindingDB50032215
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMPMID7636842BindingDB,ChEMBL

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