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BDBM50168564

E3L047274
Internal ID: BDB047274
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047274/BDB047274.sdf
Basic Properties
Compound ID
E3L047274
Internal ID
BDB047274
Molecular formula
C21H20ClF3O6
Molecular weight
460.832000
Exact mass
460.090051
XLogP
4.9072
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 120.00000000 nM
4 activity record(s) imported
InChIKey
RPDQRDHGKSEOQI-UHFFFAOYSA-N
SMILES
O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
Aliases
BDBM50168564 (preferred) 7-(3-(2-Chloro-4-(2,2,2-trifluoroethoxy)phenoxy)propoxy)-chromane-2-carboxylic acid (source_name) BDBM50168564 (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:BDBM50168564 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168564 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168564 Open - 10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem CID10226511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047274/BDB047274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047274/BDB047274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047274/BDB047274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047274/BDB047274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047274/BDB047274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168564 IC50 810 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168564 EC50 120 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168564 IC50 4100 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168564 EC50 3000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1