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Ligand

NameCID 49850693
Molecular formulaC79H128N26O18
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-[[(2S)-2-amino-3-phenylpropanoyl]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 weight1730.06
Hydrogen bond acceptor23
Hydrogen bond donor27
XlogP-4.7
SynonymsN/A
Inchi KeyONJWGNLSOYAYSU-QPOCQCQGSA-N
Inchi IDInChI=1S/C79H128N26O18/c1-44(2)37-57-74(120)102-56(65(83)111)40-60(107)88-33-18-14-28-53(69(115)99-55(30-20-36-91-79(86)87)71(117)98-51(72(118)103-57)25-11-15-31-80)100-75(121)59-41-61(108)89-34-17-13-27-50(68(114)94-45(3)66(112)96-54(29-19-35-90-78(84)85)70(116)97-52(73(119)104-59)26-12-16-32-81)101-77(123)64(46(4)106)105-76(122)58(39-48-23-9-6-10-24-48)95-63(110)43-92-62(109)42-93-67(113)49(82)38-47-21-7-5-8-22-47/h5-10,21-24,44-46,49-59,64,106H,11-20,25-43,80-82H2,1-4H3,(H2,83,111)(H,88,107)(H,89,108)(H,92,109)(H,93,113)(H,94,114)(H,95,110)(H,96,112)(H,97,116)(H,98,117)(H,99,115)(H,100,121)(H,101,123)(H,102,120)(H,103,118)(H,104,119)(H,105,122)(H4,84,85,90)(H4,86,87,91)/t45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1
PubChem CID49850693
ChEMBLCHEMBL1631922
IUPHARN/A
BindingDB50333108
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
245712Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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