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Ligand

NameCHEMBL3827209
Molecular formulaC27H35NO5S
IUPAC name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
Molecular weight485.639
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP1.3
SynonymsSCHEMBL18167643
BDBM50190150
Inchi KeyBKJYABGDJXCRTG-XFRQHDKRSA-N
Inchi IDInChI=1S/C27H35NO5S/c1-15-6-11-20(21-22-23(26(30)31)25(22)33-24(15)21)16(2)32-14-18(29)13-28-27(3,4)12-17-7-9-19(34-5)10-8-17/h6-11,16,18,22-23,25,28-29H,12-14H2,1-5H3,(H,30,31)/t16-,18-,22+,23+,25+/m1/s1
PubChem CID122636704
ChEMBLCHEMBL3827209
IUPHARN/A
BindingDB50190150
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
522342Extracellular calcium-sensing receptorP41180CASRHomo sapiens (Human)1078

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