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BDBM50168566

E3L047276
Internal ID: BDB047276
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047276/BDB047276.sdf
Basic Properties
Compound ID
E3L047276
Internal ID
BDB047276
Molecular formula
C20H20ClFO5
Molecular weight
394.826000
Exact mass
394.098330
XLogP
4.4953
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 15000.00000000 nM
2 activity record(s) imported
InChIKey
YLJMKXLFAWWGMK-HXUWFJFHSA-N
SMILES
C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
Aliases
BDBM50168566 (preferred) (R)-7-[3-(2-Chloro-4-fluoro-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168566 (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:BDBM50168566 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168566 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168566 Open - 10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem CID44388684 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(F)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047276/BDB047276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047276/BDB047276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047276/BDB047276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047276/BDB047276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047276/BDB047276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168566 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168566 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1