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I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom 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 CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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Ligand

NameMLS001073551
Molecular formulaC21H27F2N3O2
IUPAC name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
Molecular weight391.463
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.7
SynonymsBDBM62162
CHEMBL1335692
cid_24794275
HMS2954M05
MCULE-3513316515
[ Show all ]
Inchi KeyDEUXYPJVDMMKOO-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25)
PubChem CID24794275
ChEMBLCHEMBL1335692
IUPHARN/A
BindingDB62162
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
58166Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
58165Melanin-concentrating hormone receptor 1Q99705MCHR1Homo sapiens (Human)422
58164Neuropeptides B/W receptor type 1P48145NPBWR1Homo sapiens (Human)328

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