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Ligand

NameCHEMBL447434
Molecular formulaC93H154N30O29S
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]-5-(carbamoylamino)pentanoyl]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 weight2188.5
Hydrogen bond acceptor35
Hydrogen bond donor36
XlogP-13.7
SynonymsN/A
Inchi KeyGPVYDPRRLPHLPI-XJEBPGRNSA-N
Inchi IDInChI=1S/C93H154N30O29S/c1-48(2)72(121-70(132)43-105-77(136)64(41-68(99)130)118-80(139)59(29-20-37-104-93(102)152)114-85(144)62(116-76(135)54(97)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(133)122-73(50(4)127)89(148)107-42-69(131)109-61(32-38-153-6)83(142)111-56(26-14-17-34-95)79(138)112-57(27-15-18-35-96)84(143)123-74(51(5)128)90(149)119-65(46-125)87(146)117-63(40-53-23-11-8-12-24-53)86(145)115-60(30-31-67(98)129)82(141)113-58(28-19-36-103-92(100)101)78(137)108-49(3)75(134)110-55(25-13-16-33-94)81(140)120-66(47-126)91(150)151/h7-12,21-24,48-51,54-66,72-74,124-128H,13-20,25-47,94-97H2,1-6H3,(H2,98,129)(H2,99,130)(H,105,136)(H,106,147)(H,107,148)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,144)(H,115,145)(H,116,135)(H,117,146)(H,118,139)(H,119,149)(H,120,140)(H,121,132)(H,122,133)(H,123,143)(H,150,151)(H4,100,101,103)(H3,102,104,152)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
PubChem CID44580132
ChEMBLCHEMBL447434
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
102316Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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