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Ligand

NameCHEMBL267266
Molecular formulaC99H159N31O28S
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-phenylphenyl)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 weight2263.61
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-12.0
SynonymsN/A
Inchi KeyRHQFJWKGRDIKRI-YBJNYEEESA-N
Inchi IDInChI=1S/C99H159N31O28S/c1-52(2)78(128-76(139)47-112-83(143)70(45-74(105)137)125-86(146)65(29-20-41-111-99(108)109)121-91(151)68(123-82(142)60(103)49-131)44-57-30-32-59(33-31-57)58-23-11-8-12-24-58)94(154)113-48-77(140)129-79(54(4)134)95(155)114-46-75(138)116-67(36-42-159-6)89(149)118-62(26-14-17-38-101)85(145)119-63(27-15-18-39-102)90(150)130-80(55(5)135)96(156)126-71(50-132)93(153)124-69(43-56-21-9-7-10-22-56)92(152)122-66(34-35-73(104)136)88(148)120-64(28-19-40-110-98(106)107)84(144)115-53(3)81(141)117-61(25-13-16-37-100)87(147)127-72(51-133)97(157)158/h7-12,21-24,30-33,52-55,60-72,78-80,131-135H,13-20,25-29,34-51,100-103H2,1-6H3,(H2,104,136)(H2,105,137)(H,112,143)(H,113,154)(H,114,155)(H,115,144)(H,116,138)(H,117,141)(H,118,149)(H,119,145)(H,120,148)(H,121,151)(H,122,152)(H,123,142)(H,124,153)(H,125,146)(H,126,156)(H,127,147)(H,128,139)(H,129,140)(H,130,150)(H,157,158)(H4,106,107,110)(H4,108,109,111)/t53-,54+,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-,80-/m0/s1
PubChem CID24778215
ChEMBLCHEMBL267266
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
296466Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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