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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

NameCHEMBL552296
Molecular formulaC22H22ClN5O3S
IUPAC nameN-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-3-yl]methyl]methanesulfonamide
Molecular weight471.96
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.5
SynonymsSCHEMBL13145499
BDBM50293896
N-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-methanesulfonamide
Inchi KeyAMXRUHFKPMZRML-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H22ClN5O3S/c1-14-9-17(20-7-8-25-28(20)2)16-5-4-6-21(22(16)27-14)31-13-18-15(10-24-12-19(18)23)11-26-32(3,29)30/h4-10,12,26H,11,13H2,1-3H3
PubChem CID44190941
ChEMBLCHEMBL552296
IUPHARN/A
BindingDB50293896
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
9344B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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