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BDBM50028447

E3L044596
Internal ID: BDB044596
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044596/BDB044596.sdf
Basic Properties
Compound ID
E3L044596
Internal ID
BDB044596
Molecular formula
C26H26N2O5
Molecular weight
446.503000
Exact mass
446.184172
XLogP
5.1955
TPSA
104.7300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2990.00000000 nM
2 activity record(s) imported
InChIKey
NGPVBEGYGDKDJE-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
Aliases
BDBM50028447 (preferred) 3-[[2-[(4-Tert-butylbenzoyl)amino]-4-methoxybenzoyl]amino]benzoic acid (source_name) BDBM50028447 (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:BDBM50028447 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50028447 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028447 Open - 10.1021/jm500937v PMID: 25255039
PubChem CID101882290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044596/BDB044596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044596/BDB044596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044596/BDB044596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044596/BDB044596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044596/BDB044596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50028447 EC50 >10000 nM Low DOI: 10.1021/jm500937v
PMID: 25255039 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50028447 EC50 2990 nM Low DOI: 10.1021/jm500937v
PMID: 25255039 		1