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Ligand

NameBDBM50418333
Molecular formulaC93H156N34O27
IUPAC name(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Molecular weight2182.48
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-15.6
SynonymsN/A
Inchi KeyXBNIXBCJICZFRR-GYDKITGDSA-N
Inchi IDInChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
PubChem CID91900296
ChEMBLCHEMBL1765705
IUPHARN/A
BindingDB50418333
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
387684Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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