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BDBM50312493

E3L052082
Internal ID: BDB052082
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052082/BDB052082.sdf
Basic Properties
Compound ID
E3L052082
Internal ID
BDB052082
Molecular formula
C26H19ClF3NO3S2
Molecular weight
550.023000
Exact mass
549.044698
XLogP
8.0773
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IXVHSUFILSMKIN-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50312493 (preferred) 2-(4-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methylthio)-3-chlorophenyl)acetic Acid (source_name) BDBM50312493 (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:BDBM50312493 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312493 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312493 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052082/BDB052082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052082/BDB052082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052082/BDB052082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052082/BDB052082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052082/BDB052082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312493 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312493 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1