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Ligand

NameCHEMBL229994
Molecular formulaC93H155N31O27S
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-aminopropanoyl]amino]-3-phenylpropanoyl]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 weight2171.51
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-12.6
SynonymsN/A
Inchi KeyMSXGPNPZSOMICT-DJUZNYNKSA-N
Inchi IDInChI=1S/C93H155N31O27S/c1-48(2)72(122-70(132)44-106-77(136)64(42-68(99)130)119-80(139)59(30-21-38-105-93(102)103)115-85(144)62(117-75(134)49(3)97)40-53-22-10-8-11-23-53)88(147)107-45-71(133)123-73(51(5)127)89(148)108-43-69(131)110-61(33-39-152-7)83(142)112-56(27-15-18-35-95)79(138)113-57(28-16-19-36-96)84(143)124-74(52(6)128)90(149)120-65(46-125)87(146)118-63(41-54-24-12-9-13-25-54)86(145)116-60(31-32-67(98)129)82(141)114-58(29-20-37-104-92(100)101)78(137)109-50(4)76(135)111-55(26-14-17-34-94)81(140)121-66(47-126)91(150)151/h8-13,22-25,48-52,55-66,72-74,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,136)(H,107,147)(H,108,148)(H,109,137)(H,110,131)(H,111,135)(H,112,142)(H,113,138)(H,114,141)(H,115,144)(H,116,145)(H,117,134)(H,118,146)(H,119,139)(H,120,149)(H,121,140)(H,122,132)(H,123,133)(H,124,143)(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-,72-,73-,74-/m0/s1
PubChem CID44427692
ChEMBLCHEMBL229994
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
213465Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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