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Ligand

NameCHEMBL200041
Molecular formulaC26H31N3OS
IUPAC name3-[[(2R)-2-[(1R)-2-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyrrolidin-1-yl]methyl]benzonitrile
Molecular weight433.614
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.6
Synonyms3-(((R)-2-((R)-2-(1-(benzo[b]thiophen-3-yl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)pyrrolidin-1-yl)methyl)benzonitrile
BDBM50175358
Inchi KeyBNJSVXAJEDIILM-DNQXCXABSA-N
Inchi IDInChI=1S/C26H31N3OS/c1-26(2,14-21-18-31-25-11-4-3-9-22(21)25)28-16-24(30)23-10-6-12-29(23)17-20-8-5-7-19(13-20)15-27/h3-5,7-9,11,13,18,23-24,28,30H,6,10,12,14,16-17H2,1-2H3/t23-,24-/m1/s1
PubChem CID44405884
ChEMBLCHEMBL200041
IUPHARN/A
BindingDB50175358
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
28186Extracellular calcium-sensing receptorP41180CASRHomo sapiens (Human)1078

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