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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

NameCHEMBL322693
Molecular formulaC27H35FN2O2
IUPAC name(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight438.587
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.1
Synonyms(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}-3-methylbutanoic acid
(2R)-2-[(3S)-3alpha-[4-(4-Fluorophenyl)piperidinomethyl]-4beta-phenylpyrrolizino]-3-methylbutyric acid
BDBM50119330
(R)-2-((3S,4S)-3-((4-(4-fluorophenyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
[ Show all ]
Inchi KeyAIEWGCAUTFKWHF-SKBVVQJISA-N
Inchi IDInChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1
PubChem CID501058
ChEMBLCHEMBL322693
IUPHARN/A
BindingDB50119330
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
6149C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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