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BDBM50132571

E3L046414
Internal ID: BDB046414
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046414/BDB046414.sdf
Basic Properties
Compound ID
E3L046414
Internal ID
BDB046414
Molecular formula
C20H20ClNO4
Molecular weight
373.836000
Exact mass
373.108086
XLogP
5.2008
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 38.00000000 nM
3 activity record(s) imported
InChIKey
WMHHNFBHKPBUTJ-UHFFFAOYSA-N
SMILES
CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
Aliases
BDBM50132571 (preferred) (5-Chloro-3-ethyl-7-propyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid (source_name) BDBM50132571 (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:BDBM50132571 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132571 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132571 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID10177377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046414/BDB046414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046414/BDB046414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046414/BDB046414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046414/BDB046414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046414/BDB046414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132571 Ki 162 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132571 Ki 38 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132571 Ki 1120 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1