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BDBM50137096

E3L046490
Internal ID: BDB046490
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046490/BDB046490.sdf
Basic Properties
Compound ID
E3L046490
Internal ID
BDB046490
Molecular formula
C30H13N3O6
Molecular weight
511.449000
Exact mass
511.080435
XLogP
3.2532
TPSA
110.3400
HBA / HBD
7 / 0
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 191000.00000000 nM
1 activity record(s) imported
InChIKey
VUNBGLKKJYDEPN-UHFFFAOYSA-N
SMILES
[C]Oc1ccc([C]O[C][C]N([C][C]O[C]c2ccccc2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1
Aliases
BDBM50137096 (preferred) BDBM50137096 (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:BDBM50137096 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137096 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]O[C]c2ccccc2)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/BDB046490/BDB046490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046490/BDB046490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046490/BDB046490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046490/BDB046490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046490/BDB046490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137096 IC50 191000 nM Low DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1