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BDBM50148097

E3L046697
Internal ID: BDB046697
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046697/BDB046697.sdf
Basic Properties
Compound ID
E3L046697
Internal ID
BDB046697
Molecular formula
C27H27ClO6
Molecular weight
482.960000
Exact mass
482.149616
XLogP
6.5386
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 30.00000000 nM
4 activity record(s) imported
InChIKey
XRGYPAWUPAPTQZ-UHFFFAOYSA-N
SMILES
CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
Aliases
BDBM50148097 (preferred) 7-[3-(2-Chloro-4-phenoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid (source_name) BDBM50148097 (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:BDBM50148097 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148097 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148097 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID10277666 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)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046697/BDB046697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046697/BDB046697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046697/BDB046697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046697/BDB046697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046697/BDB046697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148097 IC50 120 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148097 EC50 30 nM High DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148097 IC50 690 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148097 EC50 160 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1