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Ligand

NameBDBM50413779
Molecular formulaC96H154N30O26S
IUPAC name(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-[[(2R)-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]-2-phenylacetyl]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-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoic acid
Molecular weight2176.53
Hydrogen bond acceptor33
Hydrogen bond donor33
XlogP-11.4
SynonymsN/A
Inchi KeyBXNFEIDLCTUCDO-IZJOZHIMSA-N
Inchi IDInChI=1S/C96H154N30O26S/c1-51(2)74(124-93(150)77(57-28-14-9-15-29-57)126-88(145)68(46-71(102)132)121-82(139)62(34-23-42-108-96(105)106)116-86(143)66(119-79(136)58(100)49-127)44-55-24-10-7-11-25-55)90(147)109-48-73(134)123-75(53(4)129)91(148)110-47-72(133)112-64(37-43-153-6)84(141)113-59(30-16-19-38-97)81(138)114-60(31-17-20-39-98)85(142)125-76(54(5)130)92(149)122-69(50-128)89(146)120-67(45-56-26-12-8-13-27-56)87(144)117-63(35-36-70(101)131)83(140)115-61(33-22-41-107-95(103)104)80(137)111-52(3)78(135)118-65(94(151)152)32-18-21-40-99/h7-15,24-29,51-54,58-69,74-77,127-130H,16-23,30-50,97-100H2,1-6H3,(H2,101,131)(H2,102,132)(H,109,147)(H,110,148)(H,111,137)(H,112,133)(H,113,141)(H,114,138)(H,115,140)(H,116,143)(H,117,144)(H,118,135)(H,119,136)(H,120,146)(H,121,139)(H,122,149)(H,123,134)(H,124,150)(H,125,142)(H,126,145)(H,151,152)(H4,103,104,107)(H4,105,106,108)/t52-,53+,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77+/m0/s1
PubChem CID91900461
ChEMBLCHEMBL500458
IUPHARN/A
BindingDB50413779
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
35236Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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