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BDBM50121419

E3L046118
Internal ID: BDB046118
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046118/BDB046118.sdf
Basic Properties
Compound ID
E3L046118
Internal ID
BDB046118
Molecular formula
C23H19Cl2NO5
Molecular weight
460.313000
Exact mass
459.064028
XLogP
5.9216
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 700.00000000 nM
4 activity record(s) imported
InChIKey
NLLLBTAOCGRTOK-UHFFFAOYSA-N
SMILES
CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)O)c2)cc1
Aliases
BDBM50121419 (preferred) 2-[(2,4-Dichlorobenzoyl)amino]-5-[(4-ethoxyphenyl)methoxy]benzoic acid (source_name) BDBM50121419 (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:BDBM50121419 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121419 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50121419 Open - 10.1016/s0960-894x(02)00791-6 PMID: 12443777
PubChem CID10139441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046118/BDB046118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046118/BDB046118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046118/BDB046118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046118/BDB046118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046118/BDB046118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121419 EC50 >100000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121419 Ki >100000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121419 EC50 700 nM Moderate DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121419 Ki 3600 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1