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BDBM50314824

E3L052188
Internal ID: BDB052188
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052188/BDB052188.sdf
Basic Properties
Compound ID
E3L052188
Internal ID
BDB052188
Molecular formula
C29H25F3N2O6
Molecular weight
554.521000
Exact mass
554.166471
XLogP
6.6418
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
GLBHSLFQNFPRMJ-UHFFFAOYSA-N
SMILES
Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1
Aliases
BDBM50314824 (preferred) 2-[(4-Methylphenoxy)carbonyl-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (source_name) BDBM50314824 (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:BDBM50314824 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50314824 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314824 Open - 10.1021/jm9016812 PMID: 20218621
PubChem CID46198329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052188/BDB052188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052188/BDB052188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052188/BDB052188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052188/BDB052188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052188/BDB052188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50314824 IC50 569 nM Moderate DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50314824 EC50 12 nM High DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314824 IC50 2737 nM Low DOI: 10.1021/jm9016812
PMID: 20218621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314824 EC50 705 nM Moderate DOI: 10.1021/jm9016812
PMID: 20218621 		1