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Ligand

NameCHEMBL525031
Molecular formulaC95H154F3N29O29S
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]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]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 weight2255.51
Hydrogen bond acceptor38
Hydrogen bond donor35
XlogP-11.7
SynonymsN/A
Inchi KeyHFVMZWBURLFTEJ-AMESULNGSA-N
Inchi IDInChI=1S/C95H154F3N29O29S/c1-49(2)73(125-71(136)44-109-78(140)65(42-69(104)134)122-81(143)58(29-16-20-37-107-93(156)95(96,97)98)118-86(148)63(120-77(139)55(102)46-128)40-53-22-9-7-10-23-53)89(151)110-45-72(137)126-74(51(4)131)90(152)111-43-70(135)113-62(33-39-157-6)84(146)115-57(27-14-18-35-100)80(142)116-59(28-15-19-36-101)85(147)127-75(52(5)132)91(153)123-66(47-129)88(150)121-64(41-54-24-11-8-12-25-54)87(149)119-61(31-32-68(103)133)83(145)117-60(30-21-38-108-94(105)106)79(141)112-50(3)76(138)114-56(26-13-17-34-99)82(144)124-67(48-130)92(154)155/h7-12,22-25,49-52,55-67,73-75,128-132H,13-21,26-48,99-102H2,1-6H3,(H2,103,133)(H2,104,134)(H,107,156)(H,109,140)(H,110,151)(H,111,152)(H,112,141)(H,113,135)(H,114,138)(H,115,146)(H,116,142)(H,117,145)(H,118,148)(H,119,149)(H,120,139)(H,121,150)(H,122,143)(H,123,153)(H,124,144)(H,125,136)(H,126,137)(H,127,147)(H,154,155)(H4,105,106,108)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
PubChem CID44580138
ChEMBLCHEMBL525031
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
113800Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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