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Ligand

NameCHEMBL267034
Molecular formulaC93H154IN31O28S
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-amino-3-hydroxypropanoyl]amino]-3-(4-iodophenyl)propanoyl]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 weight2313.41
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.0
SynonymsN/A
Inchi KeyKCTUVWAAQVHZBZ-XNAUDWGHSA-N
Inchi IDInChI=1S/C93H154IN31O28S/c1-47(2)72(123-70(134)42-107-77(138)64(40-68(100)132)120-80(141)59(24-17-36-106-93(103)104)116-85(146)62(118-76(137)54(98)44-126)39-52-25-27-53(94)28-26-52)88(149)108-43-71(135)124-73(49(4)129)89(150)109-41-69(133)111-61(31-37-154-6)83(144)113-56(21-11-14-33-96)79(140)114-57(22-12-15-34-97)84(145)125-74(50(5)130)90(151)121-65(45-127)87(148)119-63(38-51-18-8-7-9-19-51)86(147)117-60(29-30-67(99)131)82(143)115-58(23-16-35-105-92(101)102)78(139)110-48(3)75(136)112-55(20-10-13-32-95)81(142)122-66(46-128)91(152)153/h7-9,18-19,25-28,47-50,54-66,72-74,126-130H,10-17,20-24,29-46,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
PubChem CID24778205
ChEMBLCHEMBL267034
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
166077Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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