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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

NameBDBM50289647
Molecular formulaC117H150N28O27
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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-5-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-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-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 weight2380.66
Hydrogen bond acceptor29
Hydrogen bond donor29
XlogP3.5
SynonymsN/A
Inchi KeyANPDUOIMKGXBLS-BDYQLCBVSA-N
Inchi IDInChI=1S/C117H150N28O27/c1-12-60(7)97(113(167)140-89(117(171)172)43-69-51-123-78-31-22-19-28-75(69)78)144-114(168)98(61(8)13-2)143-110(164)88(48-95(152)153)137-103(157)79(38-58(3)4)132-106(160)85(45-71-53-120-57-127-71)131-100(154)62(9)128-102(156)80(39-65-24-15-14-16-25-65)133-104(158)81(40-66-33-35-72(147)36-34-66)139-112(166)96(59(5)6)142-109(163)83(42-68-50-122-77-30-21-18-27-74(68)77)135-108(162)87-47-92(149)124-54-93(150)130-86(46-91(118)148)107(161)134-82(41-67-49-121-76-29-20-17-26-73(67)76)105(159)136-84(44-70-52-119-56-126-70)101(155)125-55-94(151)141-99(64(11)146)115(169)129-63(10)116(170)145-37-23-32-90(145)111(165)138-87/h14-22,24-31,33-36,49-53,56-64,79-90,96-99,121-123,146-147H,12-13,23,32,37-48,54-55H2,1-11H3,(H2,118,148)(H,119,126)(H,120,127)(H,124,149)(H,125,155)(H,128,156)(H,129,169)(H,130,150)(H,131,154)(H,132,160)(H,133,158)(H,134,161)(H,135,162)(H,136,159)(H,137,157)(H,138,165)(H,139,166)(H,140,167)(H,141,151)(H,142,163)(H,143,164)(H,144,168)(H,152,153)(H,171,172)/t60-,61-,62-,63-,64+,79-,80-,81-,82-,83-,84+,85-,86+,87+,88-,89-,90+,96-,97-,98-,99+/m0/s1
PubChem CID91934518
ChEMBLCHEMBL263855
IUPHARN/A
BindingDB50289647
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<100.0 nMBioorg. Med. Chem. Lett., (1997) 7:13:1715, BindingDB,ChEMBL

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