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BDBM28722

E3L001229
Internal ID: BDB001229
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001229/BDB001229.sdf
Basic Properties
Compound ID
E3L001229
Internal ID
BDB001229
Molecular formula
C23H21F3N2O4S
Molecular weight
478.492000
Exact mass
478.117413
XLogP
5.3093
TPSA
88.5200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1890.00000000 nM
2 activity record(s) imported
InChIKey
ZHILRNAFNGZVSL-UHFFFAOYSA-N
SMILES
Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM28722 (preferred) 2-Methyl-2-{4-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)methyl]phenoxy}propanoic acid (source_name) BDBM28722 (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:BDBM28722 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28722 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28722 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID10116561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001229/BDB001229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001229/BDB001229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001229/BDB001229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001229/BDB001229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001229/BDB001229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28722 EC50 1890 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28722 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1