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Ligand

NameCHEMBL263801
Molecular formulaC94H157N31O28S
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-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]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 weight2201.54
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.2
SynonymsN/A
Inchi KeyMEZZZJWZYULIIE-UYOCUADFSA-N
Inchi IDInChI=1S/C94H157N31O28S/c1-48(2)72(124-76(136)50(4)110-85(145)65(42-69(100)132)120-80(140)60(30-21-38-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-53-22-10-8-11-23-53)89(149)107-44-71(134)123-73(51(5)129)90(150)108-43-70(133)111-62(33-39-154-7)83(143)113-57(27-15-18-35-96)79(139)114-58(28-16-19-36-97)84(144)125-74(52(6)130)91(151)121-66(46-127)88(148)119-64(41-54-24-12-9-13-25-54)87(147)117-61(31-32-68(99)131)82(142)115-59(29-20-37-105-93(101)102)78(138)109-49(3)75(135)112-56(26-14-17-34-95)81(141)122-67(47-128)92(152)153/h8-13,22-25,48-52,55-67,72-74,126-130H,14-21,26-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,149)(H,108,150)(H,109,138)(H,110,145)(H,111,133)(H,112,135)(H,113,143)(H,114,139)(H,115,142)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,140)(H,121,151)(H,122,141)(H,123,134)(H,124,136)(H,125,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
PubChem CID44427705
ChEMBLCHEMBL263801
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
203872Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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