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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 CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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Ligand

NameCHEMBL3900220
Molecular formulaC18H23N5O3
IUPAC name(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
Molecular weight357.414
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP0.3
SynonymsBDBM249243
SCHEMBL16693796
US9458136, 1
Inchi KeyACSQLTBPYZSGBA-WAQLSPKVSA-N
Inchi IDInChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13?/m0/s1
PubChem CID51030841
ChEMBLCHEMBL3900220
IUPHARN/A
BindingDB249243
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
535963Cannabinoid receptor 2P34972CNR2Homo sapiens (Human)360

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