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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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Ligand

NameSCHEMBL1672410
Molecular formulaC22H26N4O3
IUPAC name3,4-dihydro-2H-1,5-benzodioxepin-6-yl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
Molecular weight394.475
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP2.8
SynonymsCHEMBL3639513
BDBM118681
US8653263, 334
Inchi KeyAEZSHLMXEAFMHO-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H26N4O3/c1-14-9-15(2)24-22(23-14)26-12-16-10-25(11-17(16)13-26)21(27)18-5-3-6-19-20(18)29-8-4-7-28-19/h3,5-6,9,16-17H,4,7-8,10-13H2,1-2H3
PubChem CID67116893
ChEMBLCHEMBL3639513
IUPHARN/A
BindingDB118681
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3977Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
3976Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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