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Ligand

NameCHEMBL437201
Molecular formulaC94H157N31O28S
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-(4-methylphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]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 weight2201.54
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.3
SynonymsN/A
Inchi KeyOQQLDODLYXSLBA-AMESULNGSA-N
Inchi IDInChI=1S/C94H157N31O28S/c1-48(2)73(123-71(134)43-107-78(138)65(41-69(100)132)120-81(141)60(25-18-37-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-54-28-26-49(3)27-29-54)89(149)108-44-72(135)124-74(51(5)129)90(150)109-42-70(133)111-62(32-38-154-7)84(144)113-57(22-12-15-34-96)80(140)114-58(23-13-16-35-97)85(145)125-75(52(6)130)91(151)121-66(46-127)88(148)119-64(39-53-19-9-8-10-20-53)87(147)117-61(30-31-68(99)131)83(143)115-59(24-17-36-105-93(101)102)79(139)110-50(4)76(136)112-56(21-11-14-33-95)82(142)122-67(47-128)92(152)153/h8-10,19-20,26-29,48,50-52,55-67,73-75,126-130H,11-18,21-25,30-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
PubChem CID24778207
ChEMBLCHEMBL437201
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
248060Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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