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Ligand

NameCHEMBL3759773
Molecular formulaC69H113N17O11
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-(hexadecanoylamino)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
Molecular weight1356.77
Hydrogen bond acceptor13
Hydrogen bond donor14
XlogP5.5
SynonymsN/A
Inchi KeyBQKHKFBGGPNPLK-NHTIQBDDSA-N
Inchi IDInChI=1S/C69H113N17O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-26-37-56(88)84-69(6,7)65(97)83-52(43-47-32-24-21-25-33-47)60(92)80-50(41-45(2)3)58(90)81-51(42-46-30-22-20-23-31-46)59(91)79-49(35-28-39-77-67(74)75)63(95)86-40-29-36-54(86)62(94)78-48(34-27-38-76-66(72)73)57(89)82-53(44-55(70)87)61(93)85-68(4,5)64(71)96/h20-25,30-33,45,48-54H,8-19,26-29,34-44H2,1-7H3,(H2,70,87)(H2,71,96)(H,78,94)(H,79,91)(H,80,92)(H,81,90)(H,82,89)(H,83,97)(H,84,88)(H,85,93)(H4,72,73,76)(H4,74,75,77)/t48-,49-,50-,51-,52-,53-,54-/m0/s1
PubChem CID127028944
ChEMBLCHEMBL3759773
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
522467Neuromedin-U receptor 1Q9HB89NMUR1Homo sapiens (Human)426
522468Neuromedin-U receptor 2Q9GZQ4NMUR2Homo sapiens (Human)415

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