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Ligand

NameCHEMBL499957
Molecular formulaC89H146N28O28S
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-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]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 weight2088.38
Hydrogen bond acceptor34
Hydrogen bond donor34
XlogP-13.2
SynonymsN/A
Inchi KeyJSPKKCWZLZITMA-BZFYWAHNSA-N
Inchi IDInChI=1S/C89H146N28O28S/c1-46(2)70(115-68(127)41-100-76(132)61(38-65(95)124)105-67(126)39-99-75(131)59(111-74(130)52(93)43-118)36-50-20-9-7-10-21-50)85(141)101-42-69(128)116-71(48(4)121)86(142)102-40-66(125)104-58(30-35-146-6)81(137)107-54(25-14-17-32-91)78(134)108-55(26-15-18-33-92)82(138)117-72(49(5)122)87(143)113-62(44-119)84(140)112-60(37-51-22-11-8-12-23-51)83(139)110-57(28-29-64(94)123)80(136)109-56(27-19-34-98-89(96)97)77(133)103-47(3)73(129)106-53(24-13-16-31-90)79(135)114-63(45-120)88(144)145/h7-12,20-23,46-49,52-63,70-72,118-122H,13-19,24-45,90-93H2,1-6H3,(H2,94,123)(H2,95,124)(H,99,131)(H,100,132)(H,101,141)(H,102,142)(H,103,133)(H,104,125)(H,105,126)(H,106,129)(H,107,137)(H,108,134)(H,109,136)(H,110,139)(H,111,130)(H,112,140)(H,113,143)(H,114,135)(H,115,127)(H,116,128)(H,117,138)(H,144,145)(H4,96,97,98)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1
PubChem CID44580121
ChEMBLCHEMBL499957
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
158956Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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