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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

NameCHEMBL147908
Molecular formulaC43H57N7O12
IUPAC name(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight863.966
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP2.8
SynonymsBDBM50281564
(S)-4-((R)-2-Acetylamino-3-phenyl-propionylamino)-4-((S)-2-carboxy-1-{(S)-1-[(S)-(S)-1-((S)-1-carboxy-2-(S)-1H-indol-3-yl-ethylcarbamoyl)-2-methyl-butylcarbamoyl]-2-methyl-butylcarbamoyl}-ethylcarbamoyl)-butyric acid
Inchi KeyCAOZFSYRDJCUQV-CCEHOFDQSA-N
Inchi IDInChI=1S/C43H57N7O12/c1-6-23(3)36(41(59)48-33(43(61)62)20-27-22-44-29-16-12-11-15-28(27)29)50-42(60)37(24(4)7-2)49-40(58)32(21-35(54)55)47-38(56)30(17-18-34(52)53)46-39(57)31(45-25(5)51)19-26-13-9-8-10-14-26/h8-16,22-24,30-33,36-37,44H,6-7,17-21H2,1-5H3,(H,45,51)(H,46,57)(H,47,56)(H,48,59)(H,49,58)(H,50,60)(H,52,53)(H,54,55)(H,61,62)/t23-,24-,30-,31+,32-,33-,36-,37-/m0/s1
PubChem CID44364522
ChEMBLCHEMBL147908
IUPHARN/A
BindingDB50281564
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
IC50650.0 nM, Bioorg. Med. Chem. Lett., (1993) 3:4:497BindingDB,ChEMBL

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