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Ligand

NameCHEMBL525447
Molecular formulaC92H152N28O28S
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]pentanoyl]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 weight2130.46
Hydrogen bond acceptor34
Hydrogen bond donor34
XlogP-11.9
SynonymsN/A
Inchi KeyMWGAKWGCQBCURT-XJEBPGRNSA-N
Inchi IDInChI=1S/C92H152N28O28S/c1-8-22-55(108-85(141)62(113-76(132)54(96)45-121)39-52-23-11-9-12-24-52)79(135)115-64(41-68(98)127)77(133)102-43-70(129)118-72(48(2)3)88(144)103-44-71(130)119-73(50(5)124)89(145)104-42-69(128)106-61(33-38-149-7)83(139)109-57(28-16-19-35-94)80(136)110-58(29-17-20-36-95)84(140)120-74(51(6)125)90(146)116-65(46-122)87(143)114-63(40-53-25-13-10-14-26-53)86(142)112-60(31-32-67(97)126)82(138)111-59(30-21-37-101-92(99)100)78(134)105-49(4)75(131)107-56(27-15-18-34-93)81(137)117-66(47-123)91(147)148/h9-14,23-26,48-51,54-66,72-74,121-125H,8,15-22,27-47,93-96H2,1-7H3,(H2,97,126)(H2,98,127)(H,102,133)(H,103,144)(H,104,145)(H,105,134)(H,106,128)(H,107,131)(H,108,141)(H,109,139)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,135)(H,116,146)(H,117,137)(H,118,129)(H,119,130)(H,120,140)(H,147,148)(H4,99,100,101)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
PubChem CID44580128
ChEMBLCHEMBL525447
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
215798Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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