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BDBM50323533

E3L052616
Internal ID: BDB052616
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052616/BDB052616.sdf
Basic Properties
Compound ID
E3L052616
Internal ID
BDB052616
Molecular formula
C28H22Cl2F3N3O4
Molecular weight
592.401000
Exact mass
591.093946
XLogP
7.8532
TPSA
88.6900
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
KNWXWQGSCZVUGX-UHFFFAOYSA-N
SMILES
CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
Aliases
BDBM50323533 (preferred) 4-(((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid (source_name) BDBM50323533 (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:BDBM50323533 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50323533 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50323533 Open - 10.1016/j.bmcl.2010.06.084 PMID: 20638278
PubChem CID44476535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052616/BDB052616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052616/BDB052616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052616/BDB052616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052616/BDB052616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052616/BDB052616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50323533 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.06.084
PMID: 20638278 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50323533 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.06.084
PMID: 20638278 		1