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Ligand

NameCHEMBL3422516
Molecular formulaC89H128N20O18
IUPAC name(2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
Molecular weight1766.12
Hydrogen bond acceptor21
Hydrogen bond donor21
XlogP6.5
SynonymsBDBM50082065
Inchi KeyCAISYDPFFGMQNA-AUUUUFBLSA-N
Inchi IDInChI=1S/C89H128N20O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-78(116)99-68(88(126)127)41-42-77(115)94-43-24-23-30-66(100-83(121)71(98-56(4)111)48-59-35-39-63(113)40-36-59)82(120)104-72(49-60-51-96-65-29-22-21-28-64(60)65)84(122)105-73(50-76(90)114)85(123)106-74(54-110)86(124)103-70(47-57-26-18-17-19-27-57)80(118)97-52-61-53-109(108-107-61)75(45-55(2)3)87(125)101-67(31-25-44-95-89(92)93)81(119)102-69(79(91)117)46-58-33-37-62(112)38-34-58/h17-19,21-22,26-29,33-40,51,53,55,66-75,96,110,112-113H,5-16,20,23-25,30-32,41-50,52,54H2,1-4H3,(H2,90,114)(H2,91,117)(H,94,115)(H,97,118)(H,98,111)(H,99,116)(H,100,121)(H,101,125)(H,102,119)(H,103,124)(H,104,120)(H,105,122)(H,106,123)(H,126,127)(H4,92,93,95)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
PubChem CID118735685
ChEMBLCHEMBL3422516
IUPHARN/A
BindingDB50082065
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
443161KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
443160Neuropeptide FF receptor 1Q9GZQ6NPFFR1Homo sapiens (Human)430

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