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BDBM50168545

E3L047255
Internal ID: BDB047255
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047255/BDB047255.sdf
Basic Properties
Compound ID
E3L047255
Internal ID
BDB047255
Molecular formula
C26H24ClFO6
Molecular weight
486.923000
Exact mass
486.124544
XLogP
6.2876
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 61.00000000 nM
6 activity record(s) imported
InChIKey
FIHJPLGXFTWHLZ-AREMUKBSSA-N
SMILES
C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
Aliases
BDBM50168545 (preferred) (R)-7-{3-[2-Chloro-4-(4-fluoro-phenoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168545 (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:BDBM50168545 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168545 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168545 Open - 10.1016/j.bmcl.2005.05.028; 10.1016/j.bmc.2012.04.005 PMID: 15950464; 22564380
PubChem CID44389191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047255/BDB047255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047255/BDB047255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047255/BDB047255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047255/BDB047255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047255/BDB047255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168545 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168545 IC50 140 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168545 EC50 61 nM High DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168545 IC50 900 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168545 IC50 900 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168545 EC50 240 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1