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Ligand

NameCHEMBL503441
Molecular formulaC90H148N28O28S2
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-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]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 weight2134.46
Hydrogen bond acceptor35
Hydrogen bond donor35
XlogP-12.9
SynonymsN/A
Inchi KeyUGJOJPZAKXRAEJ-NQLQJRLXSA-N
Inchi IDInChI=1S/C90H148N28O28S2/c1-46(2)70(116-68(127)40-100-75(131)61(38-66(96)125)112-85(141)64(45-147)115-83(139)59(110-74(130)52(94)42-119)36-50-20-9-7-10-21-50)86(142)101-41-69(128)117-71(48(4)122)87(143)102-39-67(126)104-58(30-35-148-6)80(136)106-54(25-14-17-32-92)77(133)107-55(26-15-18-33-93)81(137)118-72(49(5)123)88(144)113-62(43-120)84(140)111-60(37-51-22-11-8-12-23-51)82(138)109-57(28-29-65(95)124)79(135)108-56(27-19-34-99-90(97)98)76(132)103-47(3)73(129)105-53(24-13-16-31-91)78(134)114-63(44-121)89(145)146/h7-12,20-23,46-49,52-64,70-72,119-123,147H,13-19,24-45,91-94H2,1-6H3,(H2,95,124)(H2,96,125)(H,100,131)(H,101,142)(H,102,143)(H,103,132)(H,104,126)(H,105,129)(H,106,136)(H,107,133)(H,108,135)(H,109,138)(H,110,130)(H,111,140)(H,112,141)(H,113,144)(H,114,134)(H,115,139)(H,116,127)(H,117,128)(H,118,137)(H,145,146)(H4,97,98,99)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
PubChem CID44580120
ChEMBLCHEMBL503441
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
336239Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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