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Ligand

NameCHEMBL439237
Molecular formulaC94H157N31O28S
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-[[(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]amino]-5-carbamimidamidopentanoyl]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 weight2201.54
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.7
SynonymsN/A
Inchi KeyKQIPVPOFJSHOIL-OOKRRICBSA-N
Inchi IDInChI=1S/C94H157N31O28S/c1-49(2)74(123-72(135)44-107-79(139)65(42-69(100)132)120-81(141)57(28-19-36-105-93(101)102)112-70(133)41-55(111-78(138)56(98)46-126)39-53-21-9-7-10-22-53)89(149)108-45-73(136)124-75(51(4)129)90(150)109-43-71(134)113-63(32-38-154-6)85(145)115-59(26-14-17-34-96)82(142)116-60(27-15-18-35-97)86(146)125-76(52(5)130)91(151)121-66(47-127)88(148)119-64(40-54-23-11-8-12-24-54)87(147)118-62(30-31-68(99)131)84(144)117-61(29-20-37-106-94(103)104)80(140)110-50(3)77(137)114-58(25-13-16-33-95)83(143)122-67(48-128)92(152)153/h7-12,21-24,49-52,55-67,74-76,126-130H,13-20,25-48,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,139)(H,108,149)(H,109,150)(H,110,140)(H,111,138)(H,112,133)(H,113,134)(H,114,137)(H,115,145)(H,116,142)(H,117,144)(H,118,147)(H,119,148)(H,120,141)(H,121,151)(H,122,143)(H,123,135)(H,124,136)(H,125,146)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,74-,75-,76-/m0/s1
PubChem CID24778195
ChEMBLCHEMBL439237
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
175564Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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