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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

NameCHEMBL64271
Molecular formulaC51H65N7O10
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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight936.12
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP6.1
SynonymsBDBM50285148
2-{1-[1-(2-carboxy-1-{1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]-3-methylbutylcarboxamido}ethylcarboxamido)-2-methylpropylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyBZXMYDKFWJVJCO-HAWWDHPOSA-N
Inchi IDInChI=1S/C51H65N7O10/c1-8-29(6)44(49(65)56-40(51(67)68)24-33-26-52-37-20-14-13-17-34(33)37)58-48(64)43(28(4)5)57-47(63)39(25-41(60)61)54-46(62)38(23-27(2)3)55-50(66)45(53-30(7)59)42-35-18-11-9-15-31(35)21-22-32-16-10-12-19-36(32)42/h9-20,26-29,38-40,42-45,52H,8,21-25H2,1-7H3,(H,53,59)(H,54,62)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H,60,61)(H,67,68)/t29-,38-,39-,40-,43-,44-,45+/m0/s1
PubChem CID44304553
ChEMBLCHEMBL64271
IUPHARN/A
BindingDB50285148
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
IC505.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:17:2041BindingDB,ChEMBL
Inhibition70.0 %Bioorg. Med. Chem. Lett., (1995) 5:17:2041ChEMBL

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