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GPCR

NameEndothelin-1 receptor
SpeciesSus scrofa (Pig)
GeneEDNRA
SynonymEndothelin receptor type A {ECO:0000250|UniProtKB:P25101}
ET-A
ET-AR
DiseaseN/A for non-human GPCRs
Length427
Amino acid sequenceMETFCFRVSFWVALLGCVISDNPESHSTNLSTHVDDFTTFRGTEFSLVVTTHRPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFENHDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEEHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN
UniProtQ29010
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4130
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL62514
Molecular formulaC46H57N7O9
IUPAC name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight852.002
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP4.2
SynonymsBDBM50285142
(S)-2-{(S)-2-[2-((S)-2-{(S)-2-[(R)-2-Acetylamino-2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-acetylamino]-4-methyl-pentanoylamino}-3-hydroxy-propionylamino)-acetylamino]-3-methyl-butyrylamino}-3-(1H-indol-3-yl)-propionic acid
Inchi KeyFXGSKPQDZZJFEL-JAFIQOSWSA-N
Inchi IDInChI=1S/C46H57N7O9/c1-25(2)20-35(50-45(60)41(49-27(5)55)39-32-15-8-6-12-28(32)18-19-29-13-7-9-16-33(29)39)43(58)52-37(24-54)42(57)48-23-38(56)53-40(26(3)4)44(59)51-36(46(61)62)21-30-22-47-34-17-11-10-14-31(30)34/h6-17,22,25-26,35-37,39-41,47,54H,18-21,23-24H2,1-5H3,(H,48,57)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,56)(H,61,62)/t35-,36-,37-,40-,41+/m0/s1
PubChem CID44304855
ChEMBLCHEMBL62514
IUPHARN/A
BindingDB50285142
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
IC50380.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:17:2041BindingDB,ChEMBL
Inhibition65.0 %Bioorg. Med. Chem. Lett., (1995) 5:17:2041ChEMBL

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