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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

NameBDBM50289648
Molecular formulaC116H147N29O28
IUPAC name(3S)-3-[[(2S)-5-amino-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]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]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 weight2395.63
Hydrogen bond acceptor30
Hydrogen bond donor30
XlogP1.1
SynonymsN/A
Inchi KeyHVXXWNYSHBMHER-YBNDZOOFSA-N
Inchi IDInChI=1S/C116H147N29O28/c1-10-59(6)97(113(169)141-88(116(172)173)42-67-50-123-76-28-19-16-25-73(67)76)144-112(168)96(58(4)5)143-110(166)87(47-95(153)154)139-101(157)77(34-35-90(117)148)131-107(163)84(44-69-52-120-56-127-69)132-99(155)60(7)128-102(158)79(38-63-21-12-11-13-22-63)134-104(160)80(39-64-30-32-70(147)33-31-64)135-103(159)78(37-57(2)3)133-105(161)81(40-65-48-121-74-26-17-14-23-71(65)74)137-109(165)86-46-92(150)124-53-93(151)130-85(45-91(118)149)108(164)136-82(41-66-49-122-75-27-18-15-24-72(66)75)106(162)138-83(43-68-51-119-55-126-68)100(156)125-54-94(152)142-98(62(9)146)114(170)129-61(8)115(171)145-36-20-29-89(145)111(167)140-86/h11-19,21-28,30-33,48-52,55-62,77-89,96-98,121-123,146-147H,10,20,29,34-47,53-54H2,1-9H3,(H2,117,148)(H2,118,149)(H,119,126)(H,120,127)(H,124,150)(H,125,156)(H,128,158)(H,129,170)(H,130,151)(H,131,163)(H,132,155)(H,133,161)(H,134,160)(H,135,159)(H,136,164)(H,137,165)(H,138,162)(H,139,157)(H,140,167)(H,141,169)(H,142,152)(H,143,166)(H,144,168)(H,153,154)(H,172,173)/t59-,60-,61-,62+,77-,78-,79-,80-,81-,82-,83+,84-,85+,86+,87-,88-,89+,96-,97-,98+/m0/s1
PubChem CID91934519
ChEMBLCHEMBL408437
IUPHARN/A
BindingDB50289648
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
IC503.8 nMBioorg. Med. Chem. Lett., (1997) 7:13:1715, BindingDB,ChEMBL

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