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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

NameCHEMBL146155
Molecular formulaC47H59N7O10
IUPAC name(3S)-3-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(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]-4-oxobutanoic acid
Molecular weight882.028
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP4.5
SynonymsBDBM50281565
(S)-3-[(R)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-3-phenyl-propionylamino]-N-{(S)-1-[(S)-(S)-1-((S)-1-carboxy-2-(S)-1H-indol-3-yl-ethylcarbamoyl)-2-methyl-butylcarbamoyl]-2-methyl-butyl}-succinamic acid
Inchi KeyGNRBLKLDFZWDTC-HVVAYYAISA-N
Inchi IDInChI=1S/C47H59N7O10/c1-6-27(3)40(45(61)52-38(47(63)64)24-32-26-48-34-21-15-14-20-33(32)34)54-46(62)41(28(4)7-2)53-44(60)37(25-39(56)57)51-43(59)36(23-31-18-12-9-13-19-31)50-42(58)35(49-29(5)55)22-30-16-10-8-11-17-30/h8-21,26-28,35-38,40-41,48H,6-7,22-25H2,1-5H3,(H,49,55)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t27-,28-,35+,36+,37-,38-,40-,41-/m0/s1
PubChem CID44364480
ChEMBLCHEMBL146155
IUPHARN/A
BindingDB50281565
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.

Experimental Data

ParameterValueReferenceDatabase source
IC50930.0 nM, Bioorg. Med. Chem. Lett., (1993) 3:4:497BindingDB,ChEMBL

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