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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

NameCHEMBL31436
Molecular formulaC25H37N5O5
IUPAC name3-[[(2R)-2-[[(2S)-2-(tert-butylcarbamoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
Molecular weight487.601
Hydrogen bond acceptor5
Hydrogen bond donor6
XlogP2.2
SynonymsBDBM50284702
3-[(S)-2-[(S)-2-(3-tert-Butyl-ureido)-4-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionylamino]-propionic acid
Inchi KeyASRMTGCQSRDGBE-VQTJNVASSA-N
Inchi IDInChI=1S/C25H37N5O5/c1-15(2)12-19(29-24(35)30-25(3,4)5)23(34)28-20(22(33)26-11-10-21(31)32)13-16-14-27-18-9-7-6-8-17(16)18/h6-9,14-15,19-20,27H,10-13H2,1-5H3,(H,26,33)(H,28,34)(H,31,32)(H2,29,30,35)/t19-,20+/m0/s1
PubChem CID44279338
ChEMBLCHEMBL31436
IUPHARN/A
BindingDB50284702
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.

Experimental Data

ParameterValueReferenceDatabase source
IC50150.0 nMBioorg. Med. Chem. Lett., (1995) 5:13:1395ChEMBL
IC50230.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:13:1395BindingDB,ChEMBL

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