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BDBM50322689

E3L052587
Internal ID: BDB052587
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052587/BDB052587.sdf
Basic Properties
Compound ID
E3L052587
Internal ID
BDB052587
Molecular formula
C14H15N3O2S2
Molecular weight
321.427000
Exact mass
321.060569
XLogP
3.2307
TPSA
75.1100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZVLJEBDYJCTFKD-UHFFFAOYSA-N
SMILES
CNc1nc(SC)nc(SCc2ccccc2)c1C(=O)O
Aliases
BDBM50322689 (preferred) 4-(Benzylthio)-6-(methylamino)-2-(methylthio)pyrimidine-5-carboxylic Acid (source_name) BDBM50322689 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50322689 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322689 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID46854435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(SC)nc(SCc2ccccc2)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052587/BDB052587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052587/BDB052587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052587/BDB052587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052587/BDB052587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052587/BDB052587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322689 EC50 >10000 nM Low DOI: 10.1021/jm100443s
PMID: 20527969 		1