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BDBM50028469

E3L044609
Internal ID: BDB044609
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044609/BDB044609.sdf
Basic Properties
Compound ID
E3L044609
Internal ID
BDB044609
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 740.00000000 nM
2 activity record(s) imported
InChIKey
YWGAXYKSJZMNOV-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
Aliases
BDBM50028469 (preferred) 5-[[2-[(4-Tert-butylbenzoyl)amino]benzoyl]amino]-2-methoxybenzoic acid (source_name) BDBM50028469 (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:BDBM50028469 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50028469 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028469 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118714630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044609/BDB044609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044609/BDB044609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044609/BDB044609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044609/BDB044609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044609/BDB044609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50028469 EC50 740 nM Moderate DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50028469 EC50 4400 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1