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BDBM50137110

E3L046497
Internal ID: BDB046497
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046497/BDB046497.sdf
Basic Properties
Compound ID
E3L046497
Internal ID
BDB046497
Molecular formula
C27H12N5O9
Molecular weight
550.419000
Exact mass
550.063502
XLogP
3.0959
TPSA
187.3900
HBA / HBD
10 / 0
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 10100.00000000 nM
1 activity record(s) imported
InChIKey
RRXNBEWEVRYASC-UHFFFAOYSA-N
SMILES
O=C1[N]C(=O)C(=[C]c2ccc(N([C][C]Oc3ccc([N+](=O)[O-])cc3)[C][C]Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[N]1
Aliases
BDBM50137110 (preferred) BDBM50137110 (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:BDBM50137110 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137110 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 O=C1[N]C(=O)C(=[C]c2ccc(N([C][C]Oc3ccc([N+](=O)[O-])cc3)[C][C]Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[N]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046497/BDB046497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046497/BDB046497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046497/BDB046497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046497/BDB046497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046497/BDB046497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137110 IC50 10100 nM Low DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1