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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

NameCHEMBL409808
Molecular formulaC51H64N8O11
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-5-amino-5-oxopentanoyl]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 weight965.118
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.9
SynonymsBDBM50285150
2-{1-[1-(1-{3-carbamoyl-1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]propylcarboxamido}-2-carboxyethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyDDFMMPQZGVPMPI-JDODLCSSSA-N
Inchi IDInChI=1S/C51H64N8O11/c1-6-27(3)43(48(66)57-39(51(69)70)24-32-26-53-36-19-13-12-16-33(32)36)59-49(67)44(28(4)7-2)58-47(65)38(25-41(62)63)56-46(64)37(22-23-40(52)61)55-50(68)45(54-29(5)60)42-34-17-10-8-14-30(34)20-21-31-15-9-11-18-35(31)42/h8-19,26-28,37-39,42-45,53H,6-7,20-25H2,1-5H3,(H2,52,61)(H,54,60)(H,55,68)(H,56,64)(H,57,66)(H,58,65)(H,59,67)(H,62,63)(H,69,70)/t27-,28-,37-,38-,39-,43-,44-,45+/m0/s1
PubChem CID44304963
ChEMBLCHEMBL409808
IUPHARN/A
BindingDB50285150
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC502.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:17:2041BindingDB,ChEMBL

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