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BDBM50266598

E3L050381
Internal ID: BDB050381
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050381/BDB050381.sdf
Basic Properties
Compound ID
E3L050381
Internal ID
BDB050381
Molecular formula
C23H20FNO6
Molecular weight
425.412000
Exact mass
425.127466
XLogP
3.6613
TPSA
87.8600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
OMTCUYMKWWBDJU-UHFFFAOYSA-N
SMILES
COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O
Aliases
BDBM50266598 (preferred) Methyl 7-(2-(2-(3-fluorophenyl)-5-methyloxazol-4-yl)ethoxy)-2-oxochroman-3-carboxylate (source_name) BDBM50266598 (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:BDBM50266598 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266598 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266598 Open - 10.1016/j.ejmech.2008.01.029 PMID: 18329751
PubChem CID25147840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050381/BDB050381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050381/BDB050381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050381/BDB050381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050381/BDB050381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050381/BDB050381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50266598 EC50 720 nM Moderate DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266598 EC50 170 nM Moderate DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1