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Ligand

NameCHEMBL436829
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]-3,3-diphenylpropanoyl]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-12.2
SynonymsN/A
Inchi KeyJAIIXLQDUJOEMS-ZUYBFJKDSA-N
Inchi IDInChI=1S/C99H159N31O28S/c1-52(2)77(127-74(139)47-112-83(143)68(45-72(105)137)124-86(146)64(34-23-42-111-99(108)109)122-96(156)80(130-82(142)59(103)49-131)76(57-26-12-8-13-27-57)58-28-14-9-15-29-58)93(153)113-48-75(140)128-78(54(4)134)94(154)114-46-73(138)116-66(37-43-159-6)89(149)118-61(31-17-20-39-101)85(145)119-62(32-18-21-40-102)90(150)129-79(55(5)135)95(155)125-69(50-132)92(152)123-67(44-56-24-10-7-11-25-56)91(151)121-65(35-36-71(104)136)88(148)120-63(33-22-41-110-98(106)107)84(144)115-53(3)81(141)117-60(30-16-19-38-100)87(147)126-70(51-133)97(157)158/h7-15,24-29,52-55,59-70,76-80,131-135H,16-23,30-51,100-103H2,1-6H3,(H2,104,136)(H2,105,137)(H,112,143)(H,113,153)(H,114,154)(H,115,144)(H,116,138)(H,117,141)(H,118,149)(H,119,145)(H,120,148)(H,121,151)(H,122,156)(H,123,152)(H,124,146)(H,125,155)(H,126,147)(H,127,139)(H,128,140)(H,129,150)(H,130,142)(H,157,158)(H4,106,107,110)(H4,108,109,111)/t53-,54+,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-/m0/s1
PubChem CID24778198
ChEMBLCHEMBL436829
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
145918Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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