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Ligand

NameMLS000589773
Molecular formulaC20H23N3O2S
IUPAC nameethyl 4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate
Molecular weight369.483
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.9
Synonymscid_980466
MolPort-002-586-997
AQ-090/41740654
ethyl 4-[5-(2-phenylethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate
ZINC19922951
[ Show all ]
Inchi KeyBIHPEXBRJDRAAX-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
PubChem CID980466
ChEMBLCHEMBL1343298
IUPHARN/A
BindingDB96636
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
24444Trace amine-associated receptor 1Q96RJ0TAAR1Homo sapiens (Human)339

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