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BDBM50365746

E3L054177
Internal ID: BDB054177
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054177/BDB054177.sdf
Basic Properties
Compound ID
E3L054177
Internal ID
BDB054177
Molecular formula
C15H11Cl2FO3
Molecular weight
329.154000
Exact mass
328.006928
XLogP
4.2072
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 500.00000000 nM
4 activity record(s) imported
InChIKey
YAQRTSUWRLFVKP-AWEZNQCLSA-N
SMILES
O=C(O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F
Aliases
BDBM50365746 (preferred) (2S)-2-(4-chloro-2-fluorophenoxy)-3-(4-chlorophenyl)propanoic acid (source_name) BDBM50365746 (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:BDBM50365746 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50365746 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365746 Open - 10.1016/j.bmc.2012.01.025 PMID: 22341573
PubChem CID57345616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054177/BDB054177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054177/BDB054177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054177/BDB054177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054177/BDB054177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054177/BDB054177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50365746 EC50 1400 nM Low DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50365746 EC50 1000 nM Moderate DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50365746 EC50 900 nM Moderate DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50365746 EC50 500 nM Moderate DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1