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BDBM50312488

E3L052077
Internal ID: BDB052077
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052077/BDB052077.sdf
Basic Properties
Compound ID
E3L052077
Internal ID
BDB052077
Molecular formula
C24H18F3N3O5S
Molecular weight
517.485000
Exact mass
517.091926
XLogP
5.5165
TPSA
103.6600
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
AZRLDFPSQPRAGI-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
Aliases
BDBM50312488 (preferred) 2-(4-((4-(Pyrimidin-5-yl)-5-(4-(trifluoromethoxy)phenyl)thiazol-2-yl)methoxy)-2-methylphenoxy)acetic Acid (source_name) BDBM50312488 (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:BDBM50312488 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312488 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312488 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052077/BDB052077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052077/BDB052077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052077/BDB052077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052077/BDB052077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052077/BDB052077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312488 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312488 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1