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BDBM50312498

E3L052087
Internal ID: BDB052087
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052087/BDB052087.sdf
Basic Properties
Compound ID
E3L052087
Internal ID
BDB052087
Molecular formula
C28H21F6NO4S
Molecular weight
581.534000
Exact mass
581.109548
XLogP
8.1195
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JMHKDQOTMYQVPB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50312498 (preferred) 3-(4-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methoxy)-2-(trifluoromethyl)phenyl)propanoic Acid (source_name) BDBM50312498 (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:BDBM50312498 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312498 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312498 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052087/BDB052087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052087/BDB052087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052087/BDB052087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052087/BDB052087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052087/BDB052087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312498 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312498 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1