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I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

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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

NameCHEMBL603701
Molecular formulaC23H22N2O5
IUPAC name5,7-dihydroxy-4-methyl-3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]chromen-2-one
Molecular weight406.438
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.8
SynonymsBDBM50307024
3-(4-cinnamoylpiperazin-1-yl)-5,7-dihydroxy-4-methyl-2H-chromen-2-one
Inchi KeyAHWLKLHCHKGPAS-BQYQJAHWSA-N
Inchi IDInChI=1S/C23H22N2O5/c1-15-21-18(27)13-17(26)14-19(21)30-23(29)22(15)25-11-9-24(10-12-25)20(28)8-7-16-5-3-2-4-6-16/h2-8,13-14,26-27H,9-12H2,1H3/b8-7+
PubChem CID45104422
ChEMBLCHEMBL603701
IUPHARN/A
BindingDB50307024
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
5938C-C chemokine receptor type 4P51679CCR4Homo sapiens (Human)360

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