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BDBM50266372

E3L050362
Internal ID: BDB050362
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050362/BDB050362.sdf
Basic Properties
Compound ID
E3L050362
Internal ID
BDB050362
Molecular formula
C15H10ClF3O3
Molecular weight
330.689000
Exact mass
330.027057
XLogP
4.5635
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
DDTQLPXXNHLBAB-CYBMUJFWSA-N
SMILES
O=C(O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
Aliases
BDBM50266372 (preferred) (2r)-(4-Chlorophenyl)[3-(Trifluoromethyl)phenoxy]ethanoic Acid (source_name) BDBM50266372 (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:BDBM50266372 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266372 Open - 10.1016/j.ejmech.2008.01.032; 10.1016/j.bmc.2012.01.025 PMID: 18329752; 22341573
PubChem CID12082255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050362/BDB050362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050362/BDB050362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050362/BDB050362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050362/BDB050362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050362/BDB050362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266372 IC50 220 nM Moderate DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266372 EC50 10000 nM Low DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1