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Ligand

NameCHEMBL440059
Molecular formulaC93H154N30O26S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2140.5
Hydrogen bond acceptor33
Hydrogen bond donor34
XlogP-11.2
SynonymsN/A
Inchi KeyUFRAXFROZVNVKG-ZVWOAPCWSA-N
Inchi IDInChI=1S/C93H154N30O26S/c1-50(2)73(121-71(130)45-105-87(144)68-31-21-40-123(68)90(147)63(30-20-39-104-93(101)102)116-85(142)64(117-77(134)56(97)47-124)42-54-22-9-7-10-23-54)88(145)106-46-72(131)122-74(53(5)127)89(146)107-44-70(129)110-62(34-41-150-6)83(140)113-59(28-15-18-37-96)80(137)112-57(26-13-16-35-94)78(135)109-52(4)76(133)119-66(48-125)86(143)118-65(43-55-24-11-8-12-25-55)84(141)115-61(32-33-69(98)128)82(139)114-60(29-19-38-103-92(99)100)79(136)108-51(3)75(132)111-58(27-14-17-36-95)81(138)120-67(49-126)91(148)149/h7-12,22-25,50-53,56-68,73-74,124-127H,13-21,26-49,94-97H2,1-6H3,(H2,98,128)(H,105,144)(H,106,145)(H,107,146)(H,108,136)(H,109,135)(H,110,129)(H,111,132)(H,112,137)(H,113,140)(H,114,139)(H,115,141)(H,116,142)(H,117,134)(H,118,143)(H,119,133)(H,120,138)(H,121,130)(H,122,131)(H,148,149)(H4,99,100,103)(H4,101,102,104)/t51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,73-,74-/m0/s1
PubChem CID44427740
ChEMBLCHEMBL440059
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
335745Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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