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BDBM50275968

E3L050707
Internal ID: BDB050707
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050707/BDB050707.sdf
Basic Properties
Compound ID
E3L050707
Internal ID
BDB050707
Molecular formula
C16H12ClF3O3
Molecular weight
344.716000
Exact mass
344.042707
XLogP
4.4335
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 417.00000000 nM
4 activity record(s) imported
InChIKey
GKKPZUKGEAWMMS-AWEZNQCLSA-N
SMILES
O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
Aliases
BDBM50275968 (preferred) (S)-2-(4-chlorophenoxy)-3-(4-(trifluoromethyl)phenyl)propanoic acid (source_name) BDBM50275968 (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:BDBM50275968 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50275968 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275968 Open - 10.1016/j.bmc.2008.09.045; 10.1016/j.ejmech.2013.02.015 PMID: 18835719; 23502212
PubChem CID44590101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050707/BDB050707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050707/BDB050707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050707/BDB050707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050707/BDB050707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050707/BDB050707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275968 EC50 420 nM Moderate DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275968 EC50 3631 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50275968 EC50 3650 nM Low DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50275968 EC50 417 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1