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Ligand

NameD0C1US
Molecular formulaC87H134N28O22
IUPAC name(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1924.2
Hydrogen bond acceptor27
Hydrogen bond donor31
XlogP-8.5
SynonymsN/A
Inchi KeyIXCVHRQJQPARCV-PBUARHPHSA-N
Inchi IDInChI=1S/C87H134N28O22/c1-46(2)36-61(79(130)112-63(39-52-41-99-55-25-13-12-24-53(52)55)80(131)113-64(40-67(92)119)81(132)110-60(85(136)137)30-31-66(91)118)111-77(128)56(26-14-16-32-88)108-76(127)59(29-19-35-98-87(95)96)107-73(124)48(4)104-83(134)65(45-116)114-78(129)57(27-15-17-33-89)109-75(126)58(28-18-34-97-86(93)94)106-72(123)47(3)103-69(121)44-102-84(135)71(49(5)117)115-82(133)62(38-51-22-10-7-11-23-51)105-70(122)43-100-68(120)42-101-74(125)54(90)37-50-20-8-6-9-21-50/h6-13,20-25,41,46-49,54,56-65,71,99,116-117H,14-19,26-40,42-45,88-90H2,1-5H3,(H2,91,118)(H2,92,119)(H,100,120)(H,101,125)(H,102,135)(H,103,121)(H,104,134)(H,105,122)(H,106,123)(H,107,124)(H,108,127)(H,109,126)(H,110,132)(H,111,128)(H,112,130)(H,113,131)(H,114,129)(H,115,133)(H,136,137)(H4,93,94,97)(H4,95,96,98)/t47-,48-,49+,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-/m0/s1
PubChem CID16180588
ChEMBLCHEMBL510117
IUPHARN/A
BindingDB50274468
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
143861Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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