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Ligand

NameCHEMBL504006
Molecular formulaC95H159N31O28S
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-(dimethylamino)-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 weight2215.57
Hydrogen bond acceptor35
Hydrogen bond donor36
XlogP-13.1
SynonymsN/A
Inchi KeyBIFIFILQXUGJET-XGYQTWCRSA-N
Inchi IDInChI=1S/C95H159N31O28S/c1-50(2)74(123-71(134)45-107-79(139)66(43-73(136)126(6)7)120-82(142)61(31-22-39-106-95(103)104)116-87(147)64(118-78(138)56(99)47-127)41-54-23-11-9-12-24-54)90(150)108-46-72(135)124-75(52(4)130)91(151)109-44-70(133)111-63(34-40-155-8)85(145)113-58(28-16-19-36-97)81(141)114-59(29-17-20-37-98)86(146)125-76(53(5)131)92(152)121-67(48-128)89(149)119-65(42-55-25-13-10-14-26-55)88(148)117-62(32-33-69(100)132)84(144)115-60(30-21-38-105-94(101)102)80(140)110-51(3)77(137)112-57(27-15-18-35-96)83(143)122-68(49-129)93(153)154/h9-14,23-26,50-53,56-68,74-76,127-131H,15-22,27-49,96-99H2,1-8H3,(H2,100,132)(H,107,139)(H,108,150)(H,109,151)(H,110,140)(H,111,133)(H,112,137)(H,113,145)(H,114,141)(H,115,144)(H,116,147)(H,117,148)(H,118,138)(H,119,149)(H,120,142)(H,121,152)(H,122,143)(H,123,134)(H,124,135)(H,125,146)(H,153,154)(H4,101,102,105)(H4,103,104,106)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1
PubChem CID44580150
ChEMBLCHEMBL504006
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
24387Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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