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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

NameCHEMBL271801
Molecular formulaC28H31N3O2
IUPAC name[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
Molecular weight441.575
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP4.5
SynonymsBDBM50414967
Inchi KeyKHWFDRKDQCSBEW-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H31N3O2/c32-27(24-9-15-29-16-10-24)31-19-13-28(14-20-31)11-17-30(18-12-28)22-23-5-4-8-26(21-23)33-25-6-2-1-3-7-25/h1-10,15-16,21H,11-14,17-20,22H2
PubChem CID44456993
ChEMBLCHEMBL271801
IUPHARN/A
BindingDB50414967
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
169521C-C chemokine receptor type 8P51685CCR8Homo sapiens (Human)355

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