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BDBM50266571

E3L050377
Internal ID: BDB050377
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050377/BDB050377.sdf
Basic Properties
Compound ID
E3L050377
Internal ID
BDB050377
Molecular formula
C24H20F3NO6
Molecular weight
475.419000
Exact mass
475.124272
XLogP
4.5410
TPSA
87.8600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
KEJLYINOCVZDJL-UHFFFAOYSA-N
SMILES
COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O
Aliases
BDBM50266571 (preferred) Methyl 7-(2-(5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)ethoxy)-2-oxochroman-3-carboxylate (source_name) BDBM50266571 (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:BDBM50266571 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266571 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266571 Open - 10.1016/j.ejmech.2008.01.029 PMID: 18329751
PubChem CID25148090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050377/BDB050377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050377/BDB050377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050377/BDB050377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050377/BDB050377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050377/BDB050377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50266571 EC50 170 nM Moderate DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266571 EC50 160 nM Moderate DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1