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BDBM50103149

E3L045792
Internal ID: BDB045792
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045792/BDB045792.sdf
Basic Properties
Compound ID
E3L045792
Internal ID
BDB045792
Molecular formula
C22H14ClF3N2O4
Molecular weight
462.811000
Exact mass
462.059419
XLogP
5.5616
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 8700.00000000 nM
2 activity record(s) imported
InChIKey
LOUUYASGVWWLFM-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM50103149 (preferred) 3-[[4-Chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]benzoic acid (source_name) BDBM50103149 (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:BDBM50103149 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103149 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103149 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118725345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045792/BDB045792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045792/BDB045792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045792/BDB045792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045792/BDB045792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045792/BDB045792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103149 EC50 18600 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103149 EC50 8700 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1