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BDBM50127217

E3L046211
Internal ID: BDB046211
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046211/BDB046211.sdf
Basic Properties
Compound ID
E3L046211
Internal ID
BDB046211
Molecular formula
C22H18F3NO3S
Molecular weight
433.451000
Exact mass
433.095949
XLogP
6.1225
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
MRQBQZNVLNJRQR-UXBLZVDNSA-N
SMILES
Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
Aliases
BDBM50127217 (preferred) (E)-3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acrylic acid (source_name) BDBM50127217 (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:BDBM50127217 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127217 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127217 Open - 10.1016/s0960-894x(03)00207-5 PMID: 12699745
PubChem CID9932563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046211/BDB046211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046211/BDB046211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046211/BDB046211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046211/BDB046211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046211/BDB046211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127217 EC50 3200 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127217 EC50 2700 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1