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GPCR

NameEndothelin-1 receptor
SpeciesHomo sapiens (Human)
GeneEDNRA
SynonymET-A
ETA-R
hET-AR
ETA receptor
ENDOR
[ Show all ]
DiseaseVasospasm following subarachnoid hemorrhage
Hormone refractory prostate cancer
Hormone resistant prostate cancer
Hypertension
Hypotension
[ Show all ]
Length427
Amino acid sequenceMETLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
UniProtP25101
Protein Data BankN/A
GPCR-HGmod modelP25101
3D structure modelThis predicted structure model is from GPCR-EXP P25101.
BioLiPN/A
Therapeutic Target DatabaseT23499
ChEMBLCHEMBL252
IUPHAR219
DrugBankBE0000521

Ligand

NameEt 1
Molecular formulaC109H159N25O32S5
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10R,13S,16R,19S,22R,25R,28R,31S,36R,39S,42R,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]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 weight2491.91
Hydrogen bond acceptor40
Hydrogen bond donor32
XlogP-3.7
SynonymsEndothelin 1
Endothelin
BDBM50289653
Inchi KeyZUBDGKVDJUIMQQ-UBFCDGJISA-N
Inchi IDInChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1
PubChem CID44284481
ChEMBLCHEMBL437472
IUPHARN/A
BindingDB50000558, 50289653
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
IC500.047 nMPMID19916528BindingDB,ChEMBL
IC500.05 nMPMID23466604ChEMBL
IC500.11 nMPMID23582449ChEMBL
IC500.16 nMPMID18983139ChEMBL
IC500.2 nMPMID1324321BindingDB
IC500.2 nMPMID1324321, Bioorg. Med. Chem. Lett., (1997) 7:17:2223ChEMBL
IC500.2 nMN/ABindingDB
IC500.23 nMPMID23403082ChEMBL
IC500.3 nMN/ABindingDB
IC500.3 nMBioorg. Med. Chem. Lett., (1997) 7:17:2223ChEMBL
IC500.38 nMPMID18588282ChEMBL
Inhibition3.0 %PMID23403082ChEMBL
Ki0.025 nMPMID23466604ChEMBL
Ki0.14 nMPMID18983139, PMID23403082ChEMBL

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