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BDBM50189641

E3L047920
Internal ID: BDB047920
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047920/BDB047920.sdf
Basic Properties
Compound ID
E3L047920
Internal ID
BDB047920
Molecular formula
C28H24ClFN2O7
Molecular weight
554.958000
Exact mass
554.125607
XLogP
6.1157
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
FQXZXTFBYWVCIY-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1
Aliases
BDBM50189641 (preferred) 2-[[5-[[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-fluorophenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid (source_name) BDBM50189641 (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:BDBM50189641 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189641 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189641 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127043498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047920/BDB047920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047920/BDB047920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047920/BDB047920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047920/BDB047920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047920/BDB047920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189641 EC50 6.8 nM Very high DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189641 EC50 1087 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1