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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

NameCHEMBL465283
Molecular formulaC21H28F3N3O3S
IUPAC name(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
Molecular weight459.528
Hydrogen bond acceptor9
Hydrogen bond donor0
XlogP3.1
SynonymsSCHEMBL14465703
BDBM50412563
Inchi KeyDTBUEBKOQDXNFV-BXTJHSDWSA-N
Inchi IDInChI=1S/C21H28F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15+,20+/m0/s1
PubChem CID44570549
ChEMBLCHEMBL465283
IUPHARN/A
BindingDB50412563
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
68175C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368
68176C-X-C chemokine receptor type 3O88410Cxcr3Mus musculus (Mouse)367

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