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Ligand

NameCHEMBL428331
Molecular formulaC92H153N31O27S
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-[[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]acetyl]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 weight2157.49
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-13.0
SynonymsN/A
Inchi KeyXHVANRXEGZHQOX-GYDKITGDSA-N
Inchi IDInChI=1S/C92H153N31O27S/c1-48(2)72(122-70(131)43-105-77(136)64(41-68(98)129)119-81(140)59(29-20-37-104-92(101)102)115-85(144)62(117-76(135)54(96)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(132)123-73(51(5)127)89(148)107-42-69(130)110-61(32-38-151-6)84(143)113-57(27-15-18-35-95)80(139)112-55(25-13-16-33-93)78(137)109-50(4)75(134)120-65(46-125)87(146)118-63(40-53-23-11-8-12-24-53)86(145)116-60(30-31-67(97)128)83(142)114-58(28-19-36-103-91(99)100)79(138)108-49(3)74(133)111-56(26-14-17-34-94)82(141)121-66(47-126)90(149)150/h7-12,21-24,48-51,54-66,72-73,124-127H,13-20,25-47,93-96H2,1-6H3,(H2,97,128)(H2,98,129)(H,105,136)(H,106,147)(H,107,148)(H,108,138)(H,109,137)(H,110,130)(H,111,133)(H,112,139)(H,113,143)(H,114,142)(H,115,144)(H,116,145)(H,117,135)(H,118,146)(H,119,140)(H,120,134)(H,121,141)(H,122,131)(H,123,132)(H,149,150)(H4,99,100,103)(H4,101,102,104)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
PubChem CID44427696
ChEMBLCHEMBL428331
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
392257Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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