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Ligand

NameCHEMBL500037
Molecular formulaC95H151N29O28S
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-phenylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]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 weight2179.49
Hydrogen bond acceptor35
Hydrogen bond donor34
XlogP-12.3
SynonymsN/A
Inchi KeyLLKOIAMLJWHOKP-JXPMTHCYSA-N
Inchi IDInChI=1S/C95H151N29O28S/c1-50(2)75(122-73(133)45-106-80(137)67(43-71(101)131)119-89(146)66(42-56-30-37-104-38-31-56)117-88(145)64(116-79(136)57(99)47-125)40-54-20-9-7-10-21-54)91(148)107-46-74(134)123-76(52(4)128)92(149)108-44-72(132)110-63(32-39-153-6)85(142)112-59(25-14-17-34-97)82(139)113-60(26-15-18-35-98)86(143)124-77(53(5)129)93(150)120-68(48-126)90(147)118-65(41-55-22-11-8-12-23-55)87(144)115-62(28-29-70(100)130)84(141)114-61(27-19-36-105-95(102)103)81(138)109-51(3)78(135)111-58(24-13-16-33-96)83(140)121-69(49-127)94(151)152/h7-12,20-23,30-31,37-38,50-53,57-69,75-77,125-129H,13-19,24-29,32-36,39-49,96-99H2,1-6H3,(H2,100,130)(H2,101,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,142)(H,113,139)(H,114,141)(H,115,144)(H,116,136)(H,117,145)(H,118,147)(H,119,146)(H,120,150)(H,121,140)(H,122,133)(H,123,134)(H,124,143)(H,151,152)(H4,102,103,105)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1
PubChem CID44580141
ChEMBLCHEMBL500037
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
190368Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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