< Back to small molecule database

BDBM28764

E3L001244
Internal ID: BDB001244
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001244/BDB001244.sdf
Basic Properties
Compound ID
E3L001244
Internal ID
BDB001244
Molecular formula
C26H19Cl3N2O5
Molecular weight
545.806000
Exact mass
544.035955
XLogP
6.4047
TPSA
101.6600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SUEZNXXKBMUSQM-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
Aliases
BDBM28764 (preferred) (3-Chloro-4-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-phenyl-isoxazol-3-yl}-phenyl)-acetic acid (source_name) BDBM28764 (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:BDBM28764 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28764 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28764 Open - 10.1016/j.bmcl.2006.05.055 PMID: 16750626
PubChem CID11497604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001244/BDB001244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001244/BDB001244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001244/BDB001244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001244/BDB001244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001244/BDB001244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28764 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28764 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1