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Ligand

NameMLS001211760
Molecular formulaC21H16N2O6S2
IUPAC name3-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
Molecular weight456.487
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP3.1
SynonymsBAS 02769574
MolPort-000-503-194
3-[3-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-propionylamino]-benzoic acid
3-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
ST50150449
[ Show all ]
Inchi KeyADDVYGKGQOBLPI-MFOYZWKCSA-N
Inchi IDInChI=1S/C21H16N2O6S2/c24-18(22-14-3-1-2-13(10-14)20(26)27)6-7-23-19(25)17(31-21(23)30)9-12-4-5-15-16(8-12)29-11-28-15/h1-5,8-10H,6-7,11H2,(H,22,24)(H,26,27)/b17-9-
PubChem CID1561106
ChEMBLCHEMBL1320143
IUPHARN/A
BindingDBN/A
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
463201Parathyroid hormone/parathyroid hormone-related peptide receptorQ03431PTH1RHomo sapiens (Human)593

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