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Ligand

NameCHEMBL449744
Molecular formulaC96H152N28O29S
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-(4-hydroxyphenyl)propanoyl]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 weight2194.5
Hydrogen bond acceptor35
Hydrogen bond donor35
XlogP-11.6
SynonymsN/A
Inchi KeyVXXKZNSAUCADSL-RCDGXIGVSA-N
Inchi IDInChI=1S/C96H152N28O29S/c1-50(2)76(122-74(134)45-106-81(138)68(43-72(102)132)119-90(147)67(42-56-28-30-57(130)31-29-56)117-89(146)65(116-80(137)58(100)47-125)40-54-20-9-7-10-21-54)92(149)107-46-75(135)123-77(52(4)128)93(150)108-44-73(133)110-64(34-39-154-6)86(143)112-60(25-14-17-36-98)83(140)113-61(26-15-18-37-99)87(144)124-78(53(5)129)94(151)120-69(48-126)91(148)118-66(41-55-22-11-8-12-23-55)88(145)115-63(32-33-71(101)131)85(142)114-62(27-19-38-105-96(103)104)82(139)109-51(3)79(136)111-59(24-13-16-35-97)84(141)121-70(49-127)95(152)153/h7-12,20-23,28-31,50-53,58-70,76-78,125-130H,13-19,24-27,32-49,97-100H2,1-6H3,(H2,101,131)(H2,102,132)(H,106,138)(H,107,149)(H,108,150)(H,109,139)(H,110,133)(H,111,136)(H,112,143)(H,113,140)(H,114,142)(H,115,145)(H,116,137)(H,117,146)(H,118,148)(H,119,147)(H,120,151)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,103,104,105)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1
PubChem CID44580114
ChEMBLCHEMBL449744
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
366952Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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