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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

NameCID 44378146
Molecular formulaC101H114N22O24
IUPAC name(2R)-2-[[(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]-3-(4-hydroxyphenyl)propanoic acid
Molecular weight2020.15
Hydrogen bond acceptor25
Hydrogen bond donor25
XlogP1.6
SynonymsN/A
Inchi KeyMYKVZRYMXGTARG-RWGFVQOJSA-N
Inchi IDInChI=1S/C101H114N22O24/c1-53-100(145)123-35-13-22-81(123)98(143)120-79(46-84(130)107-50-85(131)111-77(44-82(102)128)95(140)116-75(42-61-48-106-69-21-12-10-19-67(61)69)94(139)118-76(43-62-49-104-52-109-62)88(133)108-51-86(132)122-87(54(2)124)99(144)110-53)97(142)117-74(41-60-47-105-68-20-11-9-18-66(60)68)93(138)114-70(36-55-14-5-3-6-15-55)89(134)112-71(37-56-16-7-4-8-17-56)91(136)119-78(45-83(103)129)96(141)115-72(38-57-23-29-63(125)30-24-57)90(135)113-73(39-58-25-31-64(126)32-26-58)92(137)121-80(101(146)147)40-59-27-33-65(127)34-28-59/h3-12,14-21,23-34,47-49,52-54,70-81,87,105-106,124-127H,13,22,35-46,50-51H2,1-2H3,(H2,102,128)(H2,103,129)(H,104,109)(H,107,130)(H,108,133)(H,110,144)(H,111,131)(H,112,134)(H,113,135)(H,114,138)(H,115,141)(H,116,140)(H,117,142)(H,118,139)(H,119,136)(H,120,143)(H,121,137)(H,122,132)(H,146,147)/t53-,54+,70-,71-,72-,73-,74-,75-,76+,77+,78-,79+,80+,81+,87+/m0/s1
PubChem CID44378146
ChEMBLCHEMBL407422
IUPHARN/A
BindingDB50289117
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
IC5045.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:7:775BindingDB,ChEMBL

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