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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

NameCHEMBL3658272
Molecular formulaC20H14BrFN2O2S
IUPAC name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
Molecular weight445.306
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.7
SynonymsBDBM150899
US8981106, 88
Inchi KeyAHEAZFZDCZZEQU-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H14BrFN2O2S/c21-15-4-1-13(2-5-15)18(25)12-27-19-10-3-14(11-23-19)20(26)24-17-8-6-16(22)7-9-17/h1-11H,12H2,(H,24,26)
PubChem CID91937265
ChEMBLCHEMBL3658272
IUPHARN/A
BindingDB150899
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
459267C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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