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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

NameCHEMBL72891
Molecular formulaC31H46BrN5O5S
IUPAC name2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-propylsulfanylpropanoic acid
Molecular weight680.703
Hydrogen bond acceptor6
Hydrogen bond donor5
XlogP6.0
SynonymsBDBM50051395
2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-3-propylsulfanyl-propionic acid
Inchi KeyAEOGPKLNXHHMSN-LQLVQKTKSA-N
Inchi IDInChI=1S/C31H46BrN5O5S/c1-6-14-43-17-26(30(40)41)35-29(39)25(16-22-21-12-7-8-13-23(21)33-27(22)32)34-28(38)24(15-18(2)3)36-31(42)37-19(4)10-9-11-20(37)5/h7-8,12-13,18-20,24-26,33H,6,9-11,14-17H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,26?/m1/s1
PubChem CID44315007
ChEMBLCHEMBL72891
IUPHARN/A
BindingDB50051395
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC502.4 nMPMID8691426BindingDB,ChEMBL

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