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Ligand

NameCHEMBL401641
Molecular formulaC90H153N33O28S
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-(1H-imidazol-5-yl)propanoyl]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 weight2177.48
Hydrogen bond acceptor36
Hydrogen bond donor38
XlogP-15.5
SynonymsN/A
Inchi KeyPRFCDCHTFRICII-AKAHRZQNSA-N
Inchi IDInChI=1S/C90H153N33O28S/c1-45(2)69(121-67(132)39-104-74(136)61(36-65(96)130)118-77(139)56(24-17-32-103-90(99)100)114-83(145)60(35-50-37-101-44-107-50)116-73(135)51(94)41-124)85(147)105-40-68(133)122-70(47(4)127)86(148)106-38-66(131)109-58(27-33-152-6)80(142)111-53(21-11-14-29-92)76(138)112-54(22-12-15-30-93)81(143)123-71(48(5)128)87(149)119-62(42-125)84(146)117-59(34-49-18-8-7-9-19-49)82(144)115-57(25-26-64(95)129)79(141)113-55(23-16-31-102-89(97)98)75(137)108-46(3)72(134)110-52(20-10-13-28-91)78(140)120-63(43-126)88(150)151/h7-9,18-19,37,44-48,51-63,69-71,124-128H,10-17,20-36,38-43,91-94H2,1-6H3,(H2,95,129)(H2,96,130)(H,101,107)(H,104,136)(H,105,147)(H,106,148)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,145)(H,115,144)(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)(H4,97,98,102)(H4,99,100,103)/t46-,47+,48+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1
PubChem CID44444944
ChEMBLCHEMBL401641
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
266837Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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