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Ligand

NameCHEMBL505840
Molecular formulaC96H152N28O28S
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]-3-phenylpropanoyl]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 weight2178.5
Hydrogen bond acceptor34
Hydrogen bond donor34
XlogP-11.2
SynonymsN/A
Inchi KeyHAWLASXLPRZPAM-DQOFEWEUSA-N
Inchi IDInChI=1S/C96H152N28O28S/c1-51(2)76(122-74(133)46-106-81(137)68(44-72(102)131)119-90(146)67(43-57-27-14-9-15-28-57)117-89(145)65(116-80(136)58(100)48-125)41-55-23-10-7-11-24-55)92(148)107-47-75(134)123-77(53(4)128)93(149)108-45-73(132)110-64(35-40-153-6)86(142)112-60(30-17-20-37-98)83(139)113-61(31-18-21-38-99)87(143)124-78(54(5)129)94(150)120-69(49-126)91(147)118-66(42-56-25-12-8-13-26-56)88(144)115-63(33-34-71(101)130)85(141)114-62(32-22-39-105-96(103)104)82(138)109-52(3)79(135)111-59(29-16-19-36-97)84(140)121-70(50-127)95(151)152/h7-15,23-28,51-54,58-70,76-78,125-129H,16-22,29-50,97-100H2,1-6H3,(H2,101,130)(H2,102,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,142)(H,113,139)(H,114,141)(H,115,144)(H,116,136)(H,117,145)(H,118,147)(H,119,146)(H,120,150)(H,121,140)(H,122,133)(H,123,134)(H,124,143)(H,151,152)(H4,103,104,105)/t52-,53+,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1
PubChem CID44580113
ChEMBLCHEMBL505840
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
110208Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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