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Ligand

NameCHEMBL400369
Molecular formulaC95H156N32O28S
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-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]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 weight2226.55
Hydrogen bond acceptor35
Hydrogen bond donor38
XlogP-13.5
SynonymsN/A
Inchi KeyTXPYFPIQDGTJKY-IFVWIKGWSA-N
Inchi IDInChI=1S/C95H156N32O28S/c1-48(2)74(125-72(136)43-109-79(140)66(40-70(101)134)122-82(143)61(28-19-36-107-95(104)105)118-88(149)65(120-78(139)55(99)45-128)39-53-41-108-56-23-11-10-22-54(53)56)90(151)110-44-73(137)126-75(50(4)131)91(152)111-42-71(135)113-63(31-37-156-6)85(146)115-58(25-13-16-33-97)81(142)116-59(26-14-17-34-98)86(147)127-76(51(5)132)92(153)123-67(46-129)89(150)121-64(38-52-20-8-7-9-21-52)87(148)119-62(29-30-69(100)133)84(145)117-60(27-18-35-106-94(102)103)80(141)112-49(3)77(138)114-57(24-12-15-32-96)83(144)124-68(47-130)93(154)155/h7-11,20-23,41,48-51,55,57-68,74-76,108,128-132H,12-19,24-40,42-47,96-99H2,1-6H3,(H2,100,133)(H2,101,134)(H,109,140)(H,110,151)(H,111,152)(H,112,141)(H,113,135)(H,114,138)(H,115,146)(H,116,142)(H,117,145)(H,118,149)(H,119,148)(H,120,139)(H,121,150)(H,122,143)(H,123,153)(H,124,144)(H,125,136)(H,126,137)(H,127,147)(H,154,155)(H4,102,103,106)(H4,104,105,107)/t49-,50+,51+,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1
PubChem CID24778200
ChEMBLCHEMBL400369
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
329957Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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