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Ligand

NameMLS000056039
Molecular formulaC18H21NO3S
IUPAC name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight331.43
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP3.6
SynonymsSMR000068560
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
AC1M9R5P
MLS002633837
CHEMBL1588391
[ Show all ]
Inchi KeyAFOVQNNGIWWVTI-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3
PubChem CID2563677
ChEMBLN/A
IUPHARN/A
BindingDB37002
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
4369Sphingosine 1-phosphate receptor 1P21453S1PR1Homo sapiens (Human)382

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