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BDBM50171898

E3L047341
Internal ID: BDB047341
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047341/BDB047341.sdf
Basic Properties
Compound ID
E3L047341
Internal ID
BDB047341
Molecular formula
C16H13F3O3
Molecular weight
310.271000
Exact mass
310.081679
XLogP
3.7801
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 500.00000000 nM
6 activity record(s) imported
InChIKey
GVSHHAFALNJOOR-AWEZNQCLSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
Aliases
BDBM50171898 (preferred) (S)-3-Phenyl-2-(4-trifluoromethyl-phenoxy)-propionic acid (source_name) BDBM50171898 (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:BDBM50171898 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171898 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171898 Open - 10.1021/jm0502844; 10.1016/j.bmc.2012.01.025; 10.1016/j.ejmech.2013.02.015 PMID: 16107150; 22341573; 23502212
PubChem CID11335874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047341/BDB047341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047341/BDB047341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047341/BDB047341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047341/BDB047341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047341/BDB047341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171898 EC50 500 nM Moderate DOI: 10.1021/jm0502844
PMID: 16107150 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171898 EC50 501 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171898 EC50 500 nM Moderate DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171898 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:BDBM50171898 EC50 891 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171898 EC50 900 nM Moderate DOI: 10.1021/jm0502844
PMID: 16107150 		1