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BDBM50137105

E3L046492
Internal ID: BDB046492
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046492/BDB046492.sdf
Basic Properties
Compound ID
E3L046492
Internal ID
BDB046492
Molecular formula
C28H12N4O6
Molecular weight
500.426000
Exact mass
500.075684
XLogP
2.6235
TPSA
123.2300
HBA / HBD
8 / 0
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 84000.00000000 nM
1 activity record(s) imported
InChIKey
FLDFSUVWTUIAAV-UHFFFAOYSA-N
SMILES
[C]Oc1ccc([C]O[C][C]N([C][C]Oc2ccccn2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1
Aliases
BDBM50137105 (preferred) BDBM50137105 (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:BDBM50137105 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137105 Open - 10.1016/j.ejmech.2015.11.030 PMID: 26708109
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1ccc([C]O[C][C]N([C][C]Oc2ccccn2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046492/BDB046492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046492/BDB046492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046492/BDB046492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046492/BDB046492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046492/BDB046492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137105 IC50 84000 nM Low DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1