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Ligand

NameCHEMBL510338
Molecular formulaC92H153N29O28S
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)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]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 weight2145.47
Hydrogen bond acceptor35
Hydrogen bond donor35
XlogP-13.4
SynonymsN/A
Inchi KeyLJVLGWPWDMUVCZ-XJEBPGRNSA-N
Inchi IDInChI=1S/C92H153N29O28S/c1-48(2)72(119-70(130)43-103-77(134)64(41-68(99)128)116-80(137)58(28-19-36-96)112-85(142)62(114-76(133)54(97)45-122)39-52-21-9-7-10-22-52)88(145)104-44-71(131)120-73(50(4)125)89(146)105-42-69(129)107-61(32-38-150-6)83(140)109-56(26-14-17-34-94)79(136)110-57(27-15-18-35-95)84(141)121-74(51(5)126)90(147)117-65(46-123)87(144)115-63(40-53-23-11-8-12-24-53)86(143)113-60(30-31-67(98)127)82(139)111-59(29-20-37-102-92(100)101)78(135)106-49(3)75(132)108-55(25-13-16-33-93)81(138)118-66(47-124)91(148)149/h7-12,21-24,48-51,54-66,72-74,122-126H,13-20,25-47,93-97H2,1-6H3,(H2,98,127)(H2,99,128)(H,103,134)(H,104,145)(H,105,146)(H,106,135)(H,107,129)(H,108,132)(H,109,140)(H,110,136)(H,111,139)(H,112,142)(H,113,143)(H,114,133)(H,115,144)(H,116,137)(H,117,147)(H,118,138)(H,119,130)(H,120,131)(H,121,141)(H,148,149)(H4,100,101,102)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
PubChem CID44580127
ChEMBLCHEMBL510338
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
189283Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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