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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

NameCHEMBL371936
Molecular formulaC22H25N3O2
IUPAC name2-[(2S)-2-hydroxy-3-[[1-(1H-indol-2-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
Molecular weight363.461
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP3.3
SynonymsBDBM50175360
(S)-2-(3-(1-(1H-indol-2-yl)-2-methylpropan-2-ylamino)-2-hydroxypropoxy)benzonitrile
Inchi KeyAXRVCNULDRURKD-IBGZPJMESA-N
Inchi IDInChI=1S/C22H25N3O2/c1-22(2,12-18-11-16-7-3-5-9-20(16)25-18)24-14-19(26)15-27-21-10-6-4-8-17(21)13-23/h3-11,19,24-26H,12,14-15H2,1-2H3/t19-/m0/s1
PubChem CID44405808
ChEMBLCHEMBL371936
IUPHARN/A
BindingDB50175360
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
17022Extracellular calcium-sensing receptorP41180CASRHomo sapiens (Human)1078

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