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Ligand

NameBDBM50274456
Molecular formulaC79H130N28O22
IUPAC name(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-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-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1824.08
Hydrogen bond acceptor28
Hydrogen bond donor29
XlogP-12.5
SynonymsN/A
Inchi KeyOYXJMSJHGINGKM-SMFNREODSA-N
Inchi IDInChI=1S/C79H130N28O22/c1-42(95-61(113)40-94-76(127)63(45(4)109)107-74(125)55(36-47-21-9-6-10-22-47)98-62(114)39-92-60(112)38-93-67(118)48(83)35-46-19-7-5-8-20-46)64(115)99-52(26-17-33-90-78(86)87)70(121)103-51(25-13-16-32-82)72(123)106-57(41-108)75(126)97-43(2)65(116)100-53(27-18-34-91-79(88)89)71(122)102-50(24-12-15-31-81)69(120)101-49(23-11-14-30-80)68(119)96-44(3)66(117)105-56(37-59(85)111)73(124)104-54(77(128)129)28-29-58(84)110/h5-10,19-22,42-45,48-57,63,108-109H,11-18,23-41,80-83H2,1-4H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,118)(H,94,127)(H,95,113)(H,96,119)(H,97,126)(H,98,114)(H,99,115)(H,100,116)(H,101,120)(H,102,122)(H,103,121)(H,104,124)(H,105,117)(H,106,123)(H,107,125)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
PubChem CID91934909
ChEMBLCHEMBL505632
IUPHARN/A
BindingDB50274456
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
253650Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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