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Ligand

NameCHEMBL3759549
Molecular formulaC96H166N18O24
IUPAC name(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
Molecular weight1956.49
Hydrogen bond acceptor26
Hydrogen bond donor15
XlogP2.9
SynonymsN/A
Inchi KeyLLTIVLDGVDMJSS-ISDCXPDMSA-N
Inchi IDInChI=1S/C96H166N18O24/c1-8-9-10-11-12-13-14-15-16-17-18-19-26-37-82(116)103-41-44-128-46-48-130-50-52-132-54-56-134-58-60-136-62-64-138-66-65-137-63-61-135-59-57-133-55-53-131-51-49-129-47-45-127-43-38-83(117)112-96(6,7)92(126)111-78(69-73-32-24-21-25-33-73)87(121)108-76(67-71(2)3)85(119)109-77(68-72-30-22-20-23-31-72)86(120)107-75(35-28-40-105-94(101)102)90(124)114-42-29-36-80(114)89(123)106-74(34-27-39-104-93(99)100)84(118)110-79(70-81(97)115)88(122)113-95(4,5)91(98)125/h20-25,30-33,71,74-80H,8-19,26-29,34-70H2,1-7H3,(H2,97,115)(H2,98,125)(H,103,116)(H,106,123)(H,107,120)(H,108,121)(H,109,119)(H,110,118)(H,111,126)(H,112,117)(H,113,122)(H4,99,100,104)(H4,101,102,105)/t74-,75-,76-,77-,78-,79-,80-/m0/s1
PubChem CID127027326
ChEMBLCHEMBL3759549
IUPHARN/A
BindingDBN/A
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.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
526978Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
526977Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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