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BDBM50168571

E3L047281
Internal ID: BDB047281
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047281/BDB047281.sdf
Basic Properties
Compound ID
E3L047281
Internal ID
BDB047281
Molecular formula
C22H22ClF3O6
Molecular weight
474.859000
Exact mass
474.105701
XLogP
5.2973
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 40.00000000 nM
4 activity record(s) imported
InChIKey
NYYTUEOWARPYTL-OAQYLSRUSA-N
SMILES
C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
Aliases
BDBM50168571 (preferred) (R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168571 (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:BDBM50168571 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168571 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168571 Open - 10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem CID10162519 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(OCC(F)(F)F)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047281/BDB047281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047281/BDB047281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047281/BDB047281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047281/BDB047281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047281/BDB047281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168571 IC50 110 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168571 EC50 40 nM High DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168571 IC50 6000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168571 EC50 3000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1