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BDBM50127218

E3L046212
Internal ID: BDB046212
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046212/BDB046212.sdf
Basic Properties
Compound ID
E3L046212
Internal ID
BDB046212
Molecular formula
C22H20F3NO3S
Molecular weight
435.467000
Exact mass
435.111599
XLogP
6.0419
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
RSLROHSQFVXOLQ-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
Aliases
BDBM50127218 (preferred) 3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid (source_name) BDBM50127218 (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:BDBM50127218 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127218 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127218 Open - 10.1016/s0960-894x(03)00207-5 PMID: 12699745
PubChem CID9845832 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)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046212/BDB046212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046212/BDB046212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046212/BDB046212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046212/BDB046212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046212/BDB046212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127218 EC50 1700 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127218 EC50 4200 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1