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Ligand

NameCHEMBL268436
Molecular formulaC90H157N31O28S
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]-4-methylpentanoyl]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 weight2153.5
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.9
SynonymsN/A
Inchi KeyBCVABOBLJBGOJB-GNRICNFPSA-N
Inchi IDInChI=1S/C90H157N31O28S/c1-45(2)36-59(114-73(133)51(94)42-122)82(142)112-56(26-19-34-102-90(99)100)77(137)116-61(38-65(96)128)74(134)103-40-67(130)119-69(46(3)4)85(145)104-41-68(131)120-70(48(6)125)86(146)105-39-66(129)107-58(29-35-150-8)80(140)109-53(23-13-16-31-92)76(136)110-54(24-14-17-32-93)81(141)121-71(49(7)126)87(147)117-62(43-123)84(144)115-60(37-50-20-10-9-11-21-50)83(143)113-57(27-28-64(95)127)79(139)111-55(25-18-33-101-89(97)98)75(135)106-47(5)72(132)108-52(22-12-15-30-91)78(138)118-63(44-124)88(148)149/h9-11,20-21,45-49,51-63,69-71,122-126H,12-19,22-44,91-94H2,1-8H3,(H2,95,127)(H2,96,128)(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)(H4,97,98,101)(H4,99,100,102)/t47-,48+,49+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1
PubChem CID24778073
ChEMBLCHEMBL268436
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
20571Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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