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BDBM50266362

E3L050360
Internal ID: BDB050360
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050360/BDB050360.sdf
Basic Properties
Compound ID
E3L050360
Internal ID
BDB050360
Molecular formula
C11H15N3O3S
Molecular weight
269.326000
Exact mass
269.083412
XLogP
2.1172
TPSA
77.5000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
SPVZIILAYYBEDM-BENRWUELSA-N
SMILES
C=CCn1cc([N+](=O)[O-])s/c1=N\C(=O)C(C)(C)C
Aliases
BDBM50266362 (preferred) BDBM50266362 (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:BDBM50266362 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266362 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1cc([N+](=O)[O-])s/c1=N\C(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050360/BDB050360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050360/BDB050360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050360/BDB050360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050360/BDB050360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050360/BDB050360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266362 IC50 820 nM Moderate DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1