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Ligand

NameCHEMBL427699
Molecular formulaC81H134N28O21
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-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1836.14
Hydrogen bond acceptor26
Hydrogen bond donor30
XlogP-7.9
SynonymsN/A
Inchi KeyNTAIBVLHBFVHOS-FMZJDQQBSA-N
Inchi IDInChI=1S/C81H134N28O21/c1-8-81(7,78(130)107-54(28-20-34-93-80(90)91)72(124)103-51(25-15-17-31-82)70(122)105-55(35-43(2)3)73(125)98-45(5)67(119)104-57(38-60(86)113)74(126)100-50(65(87)117)29-30-59(85)112)109-76(128)58(42-110)106-71(123)52(26-16-18-32-83)102-69(121)53(27-19-33-92-79(88)89)101-66(118)44(4)97-62(115)41-96-77(129)64(46(6)111)108-75(127)56(37-48-23-13-10-14-24-48)99-63(116)40-94-61(114)39-95-68(120)49(84)36-47-21-11-9-12-22-47/h9-14,21-24,43-46,49-58,64,110-111H,8,15-20,25-42,82-84H2,1-7H3,(H2,85,112)(H2,86,113)(H2,87,117)(H,94,114)(H,95,120)(H,96,129)(H,97,115)(H,98,125)(H,99,116)(H,100,126)(H,101,118)(H,102,121)(H,103,124)(H,104,119)(H,105,122)(H,106,123)(H,107,130)(H,108,127)(H,109,128)(H4,88,89,92)(H4,90,91,93)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,81?/m0/s1
PubChem CID44430605
ChEMBLCHEMBL427699
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
231305Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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