< Back to small molecule database

BDBM50132570

E3L046413
Internal ID: BDB046413
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046413/BDB046413.sdf
Basic Properties
Compound ID
E3L046413
Internal ID
BDB046413
Molecular formula
C23H27NO4
Molecular weight
381.472000
Exact mass
381.194008
XLogP
5.4999
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 61.00000000 nM
4 activity record(s) imported
InChIKey
ZNFQACQKTCDXGN-UHFFFAOYSA-N
SMILES
CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50132570 (preferred) (3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid (source_name) BDBM50132570 (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:BDBM50132570 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132570 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132570 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID44338195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046413/BDB046413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046413/BDB046413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046413/BDB046413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046413/BDB046413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046413/BDB046413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132570 Ki 61 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132570 Ki 80 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132570 Ki 2680 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132570 Ki 560 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1