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Ligand

NameCHEMBL507041
Molecular formulaC98H165N31O28S2
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-tert-butylsulfanylpropanoyl]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 weight2289.71
Hydrogen bond acceptor36
Hydrogen bond donor37
XlogP-12.0
SynonymsN/A
Inchi KeyBIVFACFJSTVPAA-MCQUDWIJSA-N
Inchi IDInChI=1S/C98H165N31O28S2/c1-51(2)75(128-91(152)70(50-159-98(6,7)8)126-89(150)67(44-72(104)136)123-82(143)62(32-23-40-110-97(107)108)119-87(148)65(121-79(140)57(102)47-130)42-55-24-12-10-13-25-55)92(153)111-46-74(138)127-76(53(4)133)93(154)112-45-73(137)114-64(35-41-158-9)85(146)116-59(29-17-20-37-100)81(142)117-60(30-18-21-38-101)86(147)129-77(54(5)134)94(155)124-68(48-131)90(151)122-66(43-56-26-14-11-15-27-56)88(149)120-63(33-34-71(103)135)84(145)118-61(31-22-39-109-96(105)106)80(141)113-52(3)78(139)115-58(28-16-19-36-99)83(144)125-69(49-132)95(156)157/h10-15,24-27,51-54,57-70,75-77,130-134H,16-23,28-50,99-102H2,1-9H3,(H2,103,135)(H2,104,136)(H,111,153)(H,112,154)(H,113,141)(H,114,137)(H,115,139)(H,116,146)(H,117,142)(H,118,145)(H,119,148)(H,120,149)(H,121,140)(H,122,151)(H,123,143)(H,124,155)(H,125,144)(H,126,150)(H,127,138)(H,128,152)(H,129,147)(H,156,157)(H4,105,106,109)(H4,107,108,110)/t52-,53+,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,75-,76-,77-/m0/s1
PubChem CID25193422
ChEMBLCHEMBL507041
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
24747Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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