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Ligand

NameCHEMBL437838
Molecular formulaC93H155N31O27S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2171.51
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-12.6
SynonymsN/A
Inchi KeyPJGJGTXURNBPOD-APMADJRRSA-N
Inchi IDInChI=1S/C93H155N31O27S/c1-48(2)72(123-70(131)43-106-78(137)65(42-69(99)130)120-82(141)60(30-21-38-105-93(102)103)116-86(145)63(118-77(136)55(97)45-125)40-53-22-10-8-11-23-53)89(148)107-44-71(132)124-73(52(6)128)90(149)110-51(5)75(134)112-62(33-39-152-7)85(144)114-58(28-16-19-36-96)81(140)113-56(26-14-17-34-94)79(138)109-50(4)76(135)121-66(46-126)88(147)119-64(41-54-24-12-9-13-25-54)87(146)117-61(31-32-68(98)129)84(143)115-59(29-20-37-104-92(100)101)80(139)108-49(3)74(133)111-57(27-15-18-35-95)83(142)122-67(47-127)91(150)151/h8-13,22-25,48-52,55-67,72-73,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,137)(H,107,148)(H,108,139)(H,109,138)(H,110,149)(H,111,133)(H,112,134)(H,113,140)(H,114,144)(H,115,143)(H,116,145)(H,117,146)(H,118,136)(H,119,147)(H,120,141)(H,121,135)(H,122,142)(H,123,131)(H,124,132)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
PubChem CID44427697
ChEMBLCHEMBL437838
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
261145Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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