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BDBM50312426

E3L052023
Internal ID: BDB052023
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052023/BDB052023.sdf
Basic Properties
Compound ID
E3L052023
Internal ID
BDB052023
Molecular formula
C29H24F3NO7S
Molecular weight
587.572000
Exact mass
587.122558
XLogP
6.8878
TPSA
96.3400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
DUZRGWQOKNNOIN-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2nc(-c3ccc4c(c3)OCCCO4)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
Aliases
BDBM50312426 (preferred) 2-(4-((4-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-8-yl)-5-(4-(trifluoromethoxy)phenyl)thiazol-2-yl)methoxy)-2-methylphenoxy)acetic Acid (source_name) BDBM50312426 (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:BDBM50312426 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312426 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312426 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44626986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2nc(-c3ccc4c(c3)OCCCO4)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/BDB052023/BDB052023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052023/BDB052023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052023/BDB052023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052023/BDB052023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052023/BDB052023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312426 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312426 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1