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BDBM50168562

E3L047272
Internal ID: BDB047272
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047272/BDB047272.sdf
Basic Properties
Compound ID
E3L047272
Internal ID
BDB047272
Molecular formula
C21H23ClO6
Molecular weight
406.862000
Exact mass
406.118316
XLogP
4.3648
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 3900.00000000 nM
2 activity record(s) imported
InChIKey
RTEFVMHYHYMZPM-OAQYLSRUSA-N
SMILES
COc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
Aliases
BDBM50168562 (preferred) (R)-7-[3-(2-Chloro-4-methoxy-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168562 (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:BDBM50168562 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168562 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168562 Open - 10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem CID44388650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047272/BDB047272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047272/BDB047272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047272/BDB047272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047272/BDB047272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047272/BDB047272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168562 IC50 3900 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168562 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1