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GPCR

NameEndothelin receptor type B
SpeciesBos taurus (Bovine)
GeneEDNRB
SynonymEndothelin receptor non-selective type
ET-B
ET-BR
DiseaseN/A for non-human GPCRs
Length441
Amino acid sequenceMQPLPSLCGRALVALILACGVAGIQAEEREFPPAGATQPLPGTGEMMETPTETSWPGRSNASDPRSSATPQIPRGGRMAGIPPRTPPPCDGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIIIDIPINTYKLLAKDWPFGVEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAVGFDIITSDHIGNKLRICLLHPTQKTAFMQFYKTAKDWWLFSFYFCLPLAITALFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYDQHDPRRCEFLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProtP28088
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4401
IUPHARN/A
DrugBankN/A

Ligand

NameBDBM50289650
Molecular formulaC117H150N28O28
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-(4-hydroxyphenyl)propanoyl]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 weight2396.66
Hydrogen bond acceptor30
Hydrogen bond donor30
XlogP3.2
SynonymsN/A
Inchi KeyRTHOETHGYZVSOV-ADRWOKQDSA-N
Inchi IDInChI=1S/C117H150N28O28/c1-12-59(7)97(113(168)140-89(117(172)173)42-68-50-123-78-26-19-16-23-75(68)78)144-114(169)98(60(8)13-2)143-110(165)88(47-95(153)154)137-103(158)79(37-57(3)4)132-106(161)85(44-70-52-120-56-127-70)131-100(155)61(9)128-102(157)80(38-64-28-32-71(147)33-29-64)133-104(159)81(39-65-30-34-72(148)35-31-65)139-112(167)96(58(5)6)142-109(164)83(41-67-49-122-77-25-18-15-22-74(67)77)135-108(163)87-46-92(150)124-53-93(151)130-86(45-91(118)149)107(162)134-82(40-66-48-121-76-24-17-14-21-73(66)76)105(160)136-84(43-69-51-119-55-126-69)101(156)125-54-94(152)141-99(63(11)146)115(170)129-62(10)116(171)145-36-20-27-90(145)111(166)138-87/h14-19,21-26,28-35,48-52,55-63,79-90,96-99,121-123,146-148H,12-13,20,27,36-47,53-54H2,1-11H3,(H2,118,149)(H,119,126)(H,120,127)(H,124,150)(H,125,156)(H,128,157)(H,129,170)(H,130,151)(H,131,155)(H,132,161)(H,133,159)(H,134,162)(H,135,163)(H,136,160)(H,137,158)(H,138,166)(H,139,167)(H,140,168)(H,141,152)(H,142,164)(H,143,165)(H,144,169)(H,153,154)(H,172,173)/t59-,60-,61-,62-,63+,79-,80-,81-,82-,83-,84+,85-,86+,87+,88-,89-,90+,96-,97-,98-,99+/m0/s1
PubChem CID91934520
ChEMBLCHEMBL414047
IUPHARN/A
BindingDB50289650
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
IC502.5 nMBioorg. Med. Chem. Lett., (1997) 7:13:1715, BindingDB,ChEMBL

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