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Ligand

NameCID 53316770
Molecular formulaC79H126N26O19
IUPAC name(2S,5S,8S,11S,19S)-5-(4-aminobutyl)-19-[[(2S,5S,8S,11S,19S)-8-(4-aminobutyl)-19-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(3-carbamimidamidopropyl)-2-methyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-2-(3-carbamimidamidopropyl)-8-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
Molecular weight1744.04
Hydrogen bond acceptor23
Hydrogen bond donor27
XlogP-4.8
SynonymsN/A
Inchi KeyCRHPLLLIPVOCGM-ZNMAXEQTSA-N
Inchi IDInChI=1S/C79H126N26O19/c1-44(2)37-56-74(121)102-55(65(82)112)39-59(107)87-33-18-14-28-52(69(116)99-54(30-20-36-90-79(85)86)71(118)98-50(72(119)103-56)25-11-15-31-80)100-75(122)58-40-60(108)88-34-17-13-27-49(68(115)94-45(3)66(113)96-53(29-19-35-89-78(83)84)70(117)97-51(73(120)104-58)26-12-16-32-81)101-77(124)64(46(4)106)105-76(123)57(38-47-21-7-5-8-22-47)95-63(111)43-92-61(109)41-91-62(110)42-93-67(114)48-23-9-6-10-24-48/h5-10,21-24,44-46,49-58,64,106H,11-20,25-43,80-81H2,1-4H3,(H2,82,112)(H,87,107)(H,88,108)(H,91,110)(H,92,109)(H,93,114)(H,94,115)(H,95,111)(H,96,113)(H,97,117)(H,98,118)(H,99,116)(H,100,122)(H,101,124)(H,102,121)(H,103,119)(H,104,120)(H,105,123)(H4,83,84,89)(H4,85,86,90)/t45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
PubChem CID53316770
ChEMBLCHEMBL1631919
IUPHARN/A
BindingDB50417550
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
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GLASS IDNameUniProtGeneSpeciesLength
48792Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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