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Ligand

NameCHEMBL505996
Molecular formulaC90H149N29O28S
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)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]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 weight2117.42
Hydrogen bond acceptor35
Hydrogen bond donor35
XlogP-14.1
SynonymsN/A
Inchi KeyMPQSXTOTLPWFLW-NQLQJRLXSA-N
Inchi IDInChI=1S/C90H149N29O28S/c1-46(2)70(117-68(128)41-101-75(132)61(38-66(97)126)113-84(141)62(39-94)114-83(140)59(111-74(131)52(95)43-120)36-50-20-9-7-10-21-50)86(143)102-42-69(129)118-71(48(4)123)87(144)103-40-67(127)105-58(30-35-148-6)80(137)107-54(25-14-17-32-92)77(134)108-55(26-15-18-33-93)81(138)119-72(49(5)124)88(145)115-63(44-121)85(142)112-60(37-51-22-11-8-12-23-51)82(139)110-57(28-29-65(96)125)79(136)109-56(27-19-34-100-90(98)99)76(133)104-47(3)73(130)106-53(24-13-16-31-91)78(135)116-64(45-122)89(146)147/h7-12,20-23,46-49,52-64,70-72,120-124H,13-19,24-45,91-95H2,1-6H3,(H2,96,125)(H2,97,126)(H,101,132)(H,102,143)(H,103,144)(H,104,133)(H,105,127)(H,106,130)(H,107,137)(H,108,134)(H,109,136)(H,110,139)(H,111,131)(H,112,142)(H,113,141)(H,114,140)(H,115,145)(H,116,135)(H,117,128)(H,118,129)(H,119,138)(H,146,147)(H4,98,99,100)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
PubChem CID44580131
ChEMBLCHEMBL505996
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
211333Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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