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Ligand

NameCHEMBL394588
Molecular formulaC84H140N28O21
IUPAC name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[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]-2-propylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1878.22
Hydrogen bond acceptor26
Hydrogen bond donor30
XlogP-6.6
SynonymsN/A
Inchi KeyJENNWJUBRFQDHR-OGOMZNDHSA-N
Inchi IDInChI=1S/C84H140N28O21/c1-8-32-84(33-9-2,81(133)110-57(29-21-37-96-83(93)94)75(127)106-54(26-16-18-34-85)73(125)108-58(38-46(3)4)76(128)101-48(6)70(122)107-60(41-63(89)116)77(129)103-53(68(90)120)30-31-62(88)115)112-79(131)61(45-113)109-74(126)55(27-17-19-35-86)105-72(124)56(28-20-36-95-82(91)92)104-69(121)47(5)100-65(118)44-99-80(132)67(49(7)114)111-78(130)59(40-51-24-14-11-15-25-51)102-66(119)43-97-64(117)42-98-71(123)52(87)39-50-22-12-10-13-23-50/h10-15,22-25,46-49,52-61,67,113-114H,8-9,16-21,26-45,85-87H2,1-7H3,(H2,88,115)(H2,89,116)(H2,90,120)(H,97,117)(H,98,123)(H,99,132)(H,100,118)(H,101,128)(H,102,119)(H,103,129)(H,104,121)(H,105,124)(H,106,127)(H,107,122)(H,108,125)(H,109,126)(H,110,133)(H,111,130)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t47-,48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1
PubChem CID44430607
ChEMBLCHEMBL394588
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
149023Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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