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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

NameCHEMBL3669041
Molecular formulaC20H22BrN7O
IUPAC name[(2S,3R)-3-[(5-bromopyridin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone
Molecular weight456.348
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.6
SynonymsSCHEMBL16031798
US9115117, 92
BDBM175190
Inchi KeyDWCUIOSJUIMPEX-GOEBONIOSA-N
Inchi IDInChI=1S/C20H22BrN7O/c1-13-10-17(28-24-7-8-25-28)19(23-11-13)20(29)27-9-3-4-16(14(27)2)26-18-6-5-15(21)12-22-18/h5-8,10-12,14,16H,3-4,9H2,1-2H3,(H,22,26)/t14-,16+/m0/s1
PubChem CID90405596
ChEMBLCHEMBL3669041
IUPHARN/A
BindingDB175190
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
471609Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
517671Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
471608Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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