< Back to small molecule database

BDBM50148096

E3L046696
Internal ID: BDB046696
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046696/BDB046696.sdf
Basic Properties
Compound ID
E3L046696
Internal ID
BDB046696
Molecular formula
C27H27FO6
Molecular weight
466.505000
Exact mass
466.179167
XLogP
6.0243
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 50.00000000 nM
4 activity record(s) imported
InChIKey
AKDZHLYKWMYKAK-UHFFFAOYSA-N
SMILES
CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
Aliases
BDBM50148096 (preferred) 2-Ethyl-7-[3-(2-fluoro-4-phenoxy-phenoxy)-propoxy]-chroman-2-carboxylic acid (source_name) BDBM50148096 (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:BDBM50148096 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148096 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148096 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID10139836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046696/BDB046696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046696/BDB046696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046696/BDB046696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046696/BDB046696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046696/BDB046696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148096 IC50 370 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148096 EC50 50 nM High DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148096 IC50 4700 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148096 EC50 1000 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1