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Ligand

NameCHEMBL390860
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]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 donor37
XlogP-13.1
SynonymsN/A
Inchi KeyWFHJDCYENZRKNH-OHOMDISFSA-N
Inchi IDInChI=1S/C95H159N31O28S/c1-49(2)72(123-70(134)44-108-77(138)65(43-69(101)133)119-80(141)60(31-22-39-107-94(104)105)115-85(146)63(117-76(137)55(99)46-127)41-53-23-11-9-12-24-53)88(149)109-45-71(135)124-74(52(5)131)90(151)126-95(6,7)92(154)122-62(34-40-155-8)83(144)112-57(28-16-19-36-97)79(140)113-58(29-17-20-37-98)84(145)125-73(51(4)130)89(150)120-66(47-128)87(148)118-64(42-54-25-13-10-14-26-54)86(147)116-61(32-33-68(100)132)82(143)114-59(30-21-38-106-93(102)103)78(139)110-50(3)75(136)111-56(27-15-18-35-96)81(142)121-67(48-129)91(152)153/h9-14,23-26,49-52,55-67,72-74,127-131H,15-22,27-48,96-99H2,1-8H3,(H2,100,132)(H2,101,133)(H,108,138)(H,109,149)(H,110,139)(H,111,136)(H,112,144)(H,113,140)(H,114,143)(H,115,146)(H,116,147)(H,117,137)(H,118,148)(H,119,141)(H,120,150)(H,121,142)(H,122,154)(H,123,134)(H,124,135)(H,125,145)(H,126,151)(H,152,153)(H4,102,103,106)(H4,104,105,107)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
PubChem CID44427736
ChEMBLCHEMBL390860
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
371845Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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