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BDBM50028451

E3L044600
Internal ID: BDB044600
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044600/BDB044600.sdf
Basic Properties
Compound ID
E3L044600
Internal ID
BDB044600
Molecular formula
C22H16N2O6
Molecular weight
404.378000
Exact mass
404.100836
XLogP
3.6181
TPSA
113.9600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 19000.00000000 nM
2 activity record(s) imported
InChIKey
JYGNHKASLKGALM-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1
Aliases
BDBM50028451 (preferred) 3-[[2-(1,3-Benzodioxole-5-carbonylamino)benzoyl]amino]benzoic acid (source_name) BDBM50028451 (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:BDBM50028451 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50028451 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028451 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118714600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044600/BDB044600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044600/BDB044600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044600/BDB044600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044600/BDB044600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044600/BDB044600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50028451 EC50 19000 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50028451 EC50 25000 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1