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BDBM50333774

E3L052941
Internal ID: BDB052941
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052941/BDB052941.sdf
Basic Properties
Compound ID
E3L052941
Internal ID
BDB052941
Molecular formula
C23H21F3N2O4S
Molecular weight
478.492000
Exact mass
478.117413
XLogP
5.8499
TPSA
81.0100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
ODUUUGYLEOEHRQ-CCVNUDIWSA-N
SMILES
C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
Aliases
BDBM50333774 (preferred) (E)-(2-Methyl-4-{1-[4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylmethoxyimino]-ethyl}-phenoxy)-acetic acid (source_name) BDBM50333774 (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:BDBM50333774 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50333774 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333774 Open - 10.1016/j.bmc.2010.12.023 PMID: 21215640
PubChem CID24759099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052941/BDB052941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052941/BDB052941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052941/BDB052941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052941/BDB052941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052941/BDB052941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333774 EC50 8 nM Very high DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50333774 EC50 6 nM Very high DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1