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BDBM50323524

E3L052614
Internal ID: BDB052614
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052614/BDB052614.sdf
Basic Properties
Compound ID
E3L052614
Internal ID
BDB052614
Molecular formula
C28H24Cl2F3N3O4
Molecular weight
594.417000
Exact mass
593.109596
XLogP
8.0992
TPSA
88.6900
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LLIRGSLYYCOZDJ-UHFFFAOYSA-N
SMILES
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
Aliases
BDBM50323524 (preferred) 4-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid (source_name) BDBM50323524 (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:BDBM50323524 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50323524 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50323524 Open - 10.1016/j.bmcl.2010.06.084 PMID: 20638278
PubChem CID24748569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052614/BDB052614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052614/BDB052614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052614/BDB052614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052614/BDB052614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052614/BDB052614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50323524 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:BDBM50323524 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.06.084
PMID: 20638278 		1