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2-(2,4-Dichlorobenzamido)-5-methylbenzoic acid

E3L046111
Internal ID: BDB046111
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046111/BDB046111.sdf
Basic Properties
Compound ID
E3L046111
Internal ID
BDB046111
Molecular formula
C15H11Cl2NO3
Molecular weight
324.163000
Exact mass
323.011599
XLogP
4.2523
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 1600.00000000 nM
4 activity record(s) imported
InChIKey
BXQIAYMIOWYCGX-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
Aliases
BDBM50121412 (preferred) 2-(2,4-Dichlorobenzamido)-5-methylbenzoic acid (source_name) BDBM50121412 (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:BDBM50121412 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121412 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50121412 Open - 10.1016/s0960-894x(02)00791-6 PMID: 12443777
PubChem CID4287647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046111/BDB046111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046111/BDB046111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046111/BDB046111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046111/BDB046111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046111/BDB046111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121412 EC50 9500 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121412 Ki 30000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121412 EC50 1600 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121412 Ki 2200 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1