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Ligand

NameCHEMBL505657
Molecular formulaC96H161N31O28S
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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]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 weight2229.59
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-12.3
SynonymsBDBM50412703
Inchi KeyVOUUPLLLRSNIFJ-JBOYQHEBSA-N
Inchi IDInChI=1S/C96H161N31O28S/c1-49(2)73(126-92(152)74(50(3)4)125-88(148)66(43-70(102)134)121-81(141)61(31-22-39-108-96(105)106)117-86(146)64(119-78(138)56(100)46-128)41-54-23-11-9-12-24-54)90(150)109-45-72(136)124-75(52(6)131)91(151)110-44-71(135)112-63(34-40-156-8)84(144)114-58(28-16-19-36-98)80(140)115-59(29-17-20-37-99)85(145)127-76(53(7)132)93(153)122-67(47-129)89(149)120-65(42-55-25-13-10-14-26-55)87(147)118-62(32-33-69(101)133)83(143)116-60(30-21-38-107-95(103)104)79(139)111-51(5)77(137)113-57(27-15-18-35-97)82(142)123-68(48-130)94(154)155/h9-14,23-26,49-53,56-68,73-76,128-132H,15-22,27-48,97-100H2,1-8H3,(H2,101,133)(H2,102,134)(H,109,150)(H,110,151)(H,111,139)(H,112,135)(H,113,137)(H,114,144)(H,115,140)(H,116,143)(H,117,146)(H,118,147)(H,119,138)(H,120,149)(H,121,141)(H,122,153)(H,123,142)(H,124,136)(H,125,148)(H,126,152)(H,127,145)(H,154,155)(H4,103,104,107)(H4,105,106,108)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-/m0/s1
PubChem CID25193416
ChEMBLCHEMBL505657
IUPHARN/A
BindingDB50412703
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
360492Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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