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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

NameCHEMBL77853
Molecular formulaC30H42BrN5O5
IUPAC name2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pent-4-enoic acid
Molecular weight632.6
Hydrogen bond acceptor5
Hydrogen bond donor5
XlogP5.6
SynonymsBDBM50051409
2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-pent-4-enoic acid
Inchi KeyBQRZRKOEVGKWNZ-GXVKRBOLSA-N
Inchi IDInChI=1S/C30H42BrN5O5/c1-6-10-23(29(39)40)33-28(38)25(16-21-20-13-7-8-14-22(20)32-26(21)31)34-27(37)24(15-17(2)3)35-30(41)36-18(4)11-9-12-19(36)5/h6-8,13-14,17-19,23-25,32H,1,9-12,15-16H2,2-5H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t18-,19+,23?,24?,25-/m1/s1
PubChem CID44314659
ChEMBLCHEMBL77853
IUPHARN/A
BindingDB50051409
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
IC509.8 nMPMID8691426BindingDB,ChEMBL

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