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Ligand

NameCID 73353878
Molecular formulaC100H178N30O26S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Molecular weight2248.77
Hydrogen bond acceptor32
Hydrogen bond donor37
XlogP-4.3
SynonymsN/A
Inchi KeyCNYNOIZUSNQQJY-CJYMJSOWSA-N
Inchi IDInChI=1S/C100H178N30O26S/c1-10-11-12-13-14-15-16-17-18-19-20-21-25-40-78(137)115-62(37-30-43-110-98(104)105)82(140)129-76(55-157)95(153)122-68(47-57(4)5)88(146)126-74(53-134)93(151)128-75(54-135)94(152)127-71(50-131)90(148)113-60(9)81(139)130-79(58(6)7)96(154)114-59(8)80(138)120-69(49-77(103)136)89(147)117-66(39-32-45-112-100(108)109)86(144)125-72(51-132)91(149)118-63(35-26-28-41-101)83(141)116-64(36-27-29-42-102)85(143)124-73(52-133)92(150)119-65(38-31-44-111-99(106)107)84(142)121-67(46-56(2)3)87(145)123-70(97(155)156)48-61-33-23-22-24-34-61/h22-24,33-34,56-60,62-76,79,131-135,157H,10-21,25-32,35-55,101-102H2,1-9H3,(H2,103,136)(H,113,148)(H,114,154)(H,115,137)(H,116,141)(H,117,147)(H,118,149)(H,119,150)(H,120,138)(H,121,142)(H,122,153)(H,123,145)(H,124,143)(H,125,144)(H,126,146)(H,127,152)(H,128,151)(H,129,140)(H,130,139)(H,155,156)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t59-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,79-/m0/s1
PubChem CID73353878
ChEMBLCHEMBL2431718
IUPHARN/A
BindingDB50440859
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
46441Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425
46442Proteinase-activated receptor 2P55085F2RL1Homo sapiens (Human)397

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