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BDBM50132578

E3L046421
Internal ID: BDB046421
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046421/BDB046421.sdf
Basic Properties
Compound ID
E3L046421
Internal ID
BDB046421
Molecular formula
C19H16F3NO4
Molecular weight
379.334000
Exact mass
379.103143
XLogP
5.0038
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 98.00000000 nM
3 activity record(s) imported
InChIKey
PPPKYQKKFVGHDU-UHFFFAOYSA-N
SMILES
CCCc1c(OC(C(=O)O)c2ccccc2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50132578 (preferred) Phenyl-(7-propyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-acetic acid (source_name) BDBM50132578 (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:BDBM50132578 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132578 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132578 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID44337693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OC(C(=O)O)c2ccccc2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046421/BDB046421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046421/BDB046421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046421/BDB046421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046421/BDB046421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046421/BDB046421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132578 Ki 836 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132578 Ki 98 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132578 Ki 4600 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1