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Ligand

NameCID 53325329
Molecular formulaC82H136FN29O21
IUPAC name(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-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-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1883.17
Hydrogen bond acceptor28
Hydrogen bond donor31
XlogP-8.7
SynonymsN/A
Inchi KeyPNJACWDXMQQQSO-OJQBRUKQSA-N
Inchi IDInChI=1S/C82H136FN29O21/c1-43(2)35-57(76(129)108-53(20-10-13-31-85)74(127)110-59(38-62(89)116)77(130)103-51(67(90)120)28-29-61(88)115)109-73(126)52(19-9-12-30-84)106-72(125)56(23-16-34-96-82(93)94)105-69(122)45(4)101-79(132)60(42-113)111-75(128)54(21-11-14-32-86)107-71(124)55(22-15-33-95-81(91)92)104-68(121)44(3)100-64(118)41-99-80(133)66(46(5)114)112-78(131)58(37-48-24-26-49(83)27-25-48)102-65(119)40-97-63(117)39-98-70(123)50(87)36-47-17-7-6-8-18-47/h6-8,17-18,24-27,43-46,50-60,66,113-114H,9-16,19-23,28-42,84-87H2,1-5H3,(H2,88,115)(H2,89,116)(H2,90,120)(H,97,117)(H,98,123)(H,99,133)(H,100,118)(H,101,132)(H,102,119)(H,103,130)(H,104,121)(H,105,122)(H,106,125)(H,107,124)(H,108,129)(H,109,126)(H,110,127)(H,111,128)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t44-,45-,46+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
PubChem CID53325329
ChEMBLCHEMBL1631909
IUPHARN/A
BindingDB50333105
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
264038Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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