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Ligand

NameCHEMBL524536
Molecular formulaC93H154N28O28S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2144.48
Hydrogen bond acceptor34
Hydrogen bond donor34
XlogP-11.5
SynonymsN/A
Inchi KeyRMRBUAGQHIKADK-AMESULNGSA-N
Inchi IDInChI=1S/C93H154N28O28S/c1-48(2)38-62(114-87(143)63(113-77(133)55(97)45-122)39-53-22-11-9-12-23-53)85(141)116-65(41-69(99)128)78(134)103-43-71(130)119-73(49(3)4)89(145)104-44-72(131)120-74(51(6)125)90(146)105-42-70(129)107-61(32-37-150-8)83(139)109-57(27-16-19-34-95)80(136)110-58(28-17-20-35-96)84(140)121-75(52(7)126)91(147)117-66(46-123)88(144)115-64(40-54-24-13-10-14-25-54)86(142)112-60(30-31-68(98)127)82(138)111-59(29-21-36-102-93(100)101)79(135)106-50(5)76(132)108-56(26-15-18-33-94)81(137)118-67(47-124)92(148)149/h9-14,22-25,48-52,55-67,73-75,122-126H,15-21,26-47,94-97H2,1-8H3,(H2,98,127)(H2,99,128)(H,103,134)(H,104,145)(H,105,146)(H,106,135)(H,107,129)(H,108,132)(H,109,139)(H,110,136)(H,111,138)(H,112,142)(H,113,133)(H,114,143)(H,115,144)(H,116,141)(H,117,147)(H,118,137)(H,119,130)(H,120,131)(H,121,140)(H,148,149)(H4,100,101,102)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
PubChem CID44580116
ChEMBLCHEMBL524536
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
299974Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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