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Ligand

NameCHEMBL398224
Molecular formulaC82H136N28O21
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-ethylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1850.17
Hydrogen bond acceptor26
Hydrogen bond donor30
XlogP-7.3
SynonymsN/A
Inchi KeyPPMARJUWOHYRTM-HUMMYGFGSA-N
Inchi IDInChI=1S/C82H136N28O21/c1-8-82(9-2,79(131)108-55(29-21-35-94-81(91)92)73(125)104-52(26-16-18-32-83)71(123)106-56(36-44(3)4)74(126)99-46(6)68(120)105-58(39-61(87)114)75(127)101-51(66(88)118)30-31-60(86)113)110-77(129)59(43-111)107-72(124)53(27-17-19-33-84)103-70(122)54(28-20-34-93-80(89)90)102-67(119)45(5)98-63(116)42-97-78(130)65(47(7)112)109-76(128)57(38-49-24-14-11-15-25-49)100-64(117)41-95-62(115)40-96-69(121)50(85)37-48-22-12-10-13-23-48/h10-15,22-25,44-47,50-59,65,111-112H,8-9,16-21,26-43,83-85H2,1-7H3,(H2,86,113)(H2,87,114)(H2,88,118)(H,95,115)(H,96,121)(H,97,130)(H,98,116)(H,99,126)(H,100,117)(H,101,127)(H,102,119)(H,103,122)(H,104,125)(H,105,120)(H,106,123)(H,107,124)(H,108,131)(H,109,128)(H,110,129)(H4,89,90,93)(H4,91,92,94)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
PubChem CID44430606
ChEMBLCHEMBL398224
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
265616Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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