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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

NameCHEMBL263186
Molecular formulaC55H65N7O10
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]-3-phenylpropanoyl]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 weight984.164
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP6.7
SynonymsBDBM50285147
2-{1-[1-(2-carboxy-1-{1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]-2-phenylethylcarboxamido}ethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyAZIKMAUKISIWPM-YJPGHSHVSA-N
Inchi IDInChI=1S/C55H65N7O10/c1-6-31(3)47(52(68)60-44(55(71)72)28-37-30-56-41-24-16-15-21-38(37)41)62-53(69)48(32(4)7-2)61-51(67)43(29-45(64)65)58-50(66)42(27-34-17-9-8-10-18-34)59-54(70)49(57-33(5)63)46-39-22-13-11-19-35(39)25-26-36-20-12-14-23-40(36)46/h8-24,30-32,42-44,46-49,56H,6-7,25-29H2,1-5H3,(H,57,63)(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H,64,65)(H,71,72)/t31-,32-,42-,43-,44-,47-,48-,49+/m0/s1
PubChem CID44304521
ChEMBLCHEMBL263186
IUPHARN/A
BindingDB50285147
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.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC5024.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:17:2041BindingDB,ChEMBL

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