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Ligand

NameCHEMBL3586434
Molecular formulaC21H22FN7O
IUPAC name[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
Molecular weight407.453
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.8
SynonymsBDBM50092813
((3aR,6aS)-5-(4,6-Dimethylpyrimidine-2-yl)octahydropyrrolo[3,4-c]pyrrole-2-yl)(2-(2H-1,2,3-triazole-2-yl)-4-fluorophenyl)methanone
Inchi KeyILQWQOBQPYXUMR-IYBDPMFKSA-N
Inchi IDInChI=1S/C21H22FN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-4-3-17(22)8-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
PubChem CID122180338
ChEMBLCHEMBL3586434
IUPHARN/A
BindingDB50092813
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
479694Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
479692Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444
479693Orexin receptor type 2P56719Hcrtr2Rattus norvegicus (Rat)460

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