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Ligand

NameCHEMBL525197
Molecular formulaC94H158N30O27S
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]pentanoyl]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 weight2172.54
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-11.2
SynonymsN/A
Inchi KeyBWWAKAMQDRRGAF-BHKOXDJXSA-N
Inchi IDInChI=1S/C94H158N30O27S/c1-8-23-57(112-81(139)62(32-22-40-105-94(102)103)116-86(144)65(118-77(135)56(98)47-125)42-54-24-11-9-12-25-54)78(136)106-45-71(132)122-73(50(2)3)89(147)107-46-72(133)123-74(52(5)128)90(148)108-44-70(131)110-64(35-41-152-7)84(142)113-59(29-16-19-37-96)80(138)114-60(30-17-20-38-97)85(143)124-75(53(6)129)91(149)120-67(48-126)88(146)119-66(43-55-26-13-10-14-27-55)87(145)117-63(33-34-69(99)130)83(141)115-61(31-21-39-104-93(100)101)79(137)109-51(4)76(134)111-58(28-15-18-36-95)82(140)121-68(49-127)92(150)151/h9-14,24-27,50-53,56-68,73-75,125-129H,8,15-23,28-49,95-98H2,1-7H3,(H2,99,130)(H,106,136)(H,107,147)(H,108,148)(H,109,137)(H,110,131)(H,111,134)(H,112,139)(H,113,142)(H,114,138)(H,115,141)(H,116,144)(H,117,145)(H,118,135)(H,119,146)(H,120,149)(H,121,140)(H,122,132)(H,123,133)(H,124,143)(H,150,151)(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 CID44580148
ChEMBLCHEMBL525197
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
34785Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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