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GPCR

NameEndothelin-1 receptor
SpeciesBos taurus (Bovine)
GeneEDNRA
SynonymEndothelin receptor type A {ECO:0000250|UniProtKB:P25101}
ET-A
ET-AR
DiseaseN/A for non-human GPCRs
Length427
Amino acid sequenceMETFWLRLSFWVALVGGVISDNPESYSTNLSIHVDSVATFHGTELSFVVTTHQPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFEQNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGAQHRTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDTNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN
UniProtP21450
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2806
IUPHARN/A
DrugBankN/A

Ligand

NameCID 44378136
Molecular formulaC94H108N22O23
IUPAC name2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
Molecular weight1914.03
Hydrogen bond acceptor24
Hydrogen bond donor24
XlogP-0.1
SynonymsN/A
Inchi KeyOFBYADRXCKVRII-AYGSKZBASA-N
Inchi IDInChI=1S/C94H108N22O23/c1-49-94(139)116-31-13-22-74(116)92(137)114-73(41-77(122)100-45-78(123)105-71(39-75(95)120)89(134)110-69(37-56-43-99-63-21-12-10-19-61(56)63)88(133)112-70(38-57-44-97-48-103-57)83(128)101-46-79(124)115-81(50(2)117)93(138)104-49)91(136)111-68(36-55-42-98-62-20-11-9-18-60(55)62)87(132)108-65(32-51-14-5-3-6-15-51)85(130)107-66(33-52-16-7-4-8-17-52)86(131)113-72(40-76(96)121)90(135)109-67(35-54-25-29-59(119)30-26-54)84(129)106-64(82(127)102-47-80(125)126)34-53-23-27-58(118)28-24-53/h3-12,14-21,23-30,42-44,48-50,64-74,81,98-99,117-119H,13,22,31-41,45-47H2,1-2H3,(H2,95,120)(H2,96,121)(H,97,103)(H,100,122)(H,101,128)(H,102,127)(H,104,138)(H,105,123)(H,106,129)(H,107,130)(H,108,132)(H,109,135)(H,110,134)(H,111,136)(H,112,133)(H,113,131)(H,114,137)(H,115,124)(H,125,126)/t49-,50+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,81+/m0/s1
PubChem CID44378136
ChEMBLCHEMBL410321
IUPHARN/A
BindingDB50289115
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
IC50<520.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:7:775BindingDB,ChEMBL

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