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BDBM50314822

E3L052186
Internal ID: BDB052186
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052186/BDB052186.sdf
Basic Properties
Compound ID
E3L052186
Internal ID
BDB052186
Molecular formula
C29H28N2O7
Molecular weight
516.550000
Exact mass
516.189651
XLogP
5.6316
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 16.00000000 nM
4 activity record(s) imported
InChIKey
FFHBRHCAYNKEBM-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1
Aliases
BDBM50314822 (preferred) 2-[[3-[[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (source_name) BDBM50314822 (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:BDBM50314822 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50314822 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314822 Open - 10.1021/jm9016812 PMID: 20218621
PubChem CID46198326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052186/BDB052186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052186/BDB052186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052186/BDB052186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052186/BDB052186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052186/BDB052186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50314822 IC50 375 nM Moderate DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50314822 EC50 16 nM High DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314822 IC50 873 nM Moderate DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314822 EC50 1124 nM Low DOI: 10.1021/jm9016812
PMID: 20218621 		1