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Ligand

NameCHEMBL484472
Molecular formulaC94H156N30O28S
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-oxopentanoyl]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 weight2186.52
Hydrogen bond acceptor35
Hydrogen bond donor36
XlogP-12.8
SynonymsN/A
Inchi KeyWPVJGFMZYXPKHM-BHKOXDJXSA-N
Inchi IDInChI=1S/C94H156N30O28S/c1-49(2)73(122-71(133)44-106-78(137)64(40-50(3)128)118-81(140)61(30-21-38-105-94(102)103)115-86(145)65(117-77(136)56(98)46-125)41-54-22-10-8-11-23-54)89(148)107-45-72(134)123-74(52(5)129)90(149)108-43-70(132)110-63(33-39-153-7)84(143)112-58(27-15-18-35-96)80(139)113-59(28-16-19-36-97)85(144)124-75(53(6)130)91(150)120-67(47-126)88(147)119-66(42-55-24-12-9-13-25-55)87(146)116-62(31-32-69(99)131)83(142)114-60(29-20-37-104-93(100)101)79(138)109-51(4)76(135)111-57(26-14-17-34-95)82(141)121-68(48-127)92(151)152/h8-13,22-25,49,51-53,56-68,73-75,125-127,129-130H,14-21,26-48,95-98H2,1-7H3,(H2,99,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,143)(H,113,139)(H,114,142)(H,115,145)(H,116,146)(H,117,136)(H,118,140)(H,119,147)(H,120,150)(H,121,141)(H,122,133)(H,123,134)(H,124,144)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PubChem CID44580147
ChEMBLCHEMBL484472
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
379403Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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