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BDBM50188253

E3L047880
Internal ID: BDB047880
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047880/BDB047880.sdf
Basic Properties
Compound ID
E3L047880
Internal ID
BDB047880
Molecular formula
C24H17Cl3N2O6
Molecular weight
535.767000
Exact mass
534.015219
XLogP
5.9977
TPSA
114.8000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
GIVLJFANLOYRFJ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
Aliases
BDBM50188253 (preferred) 2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-(furan-2-yl)isoxazol-3-yl)-3-chlorophenyl)acetic acid (source_name) BDBM50188253 (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:BDBM50188253 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188253 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188253 Open - 10.1016/j.bmcl.2006.05.055 PMID: 16750626
PubChem CID16043249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047880/BDB047880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047880/BDB047880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047880/BDB047880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047880/BDB047880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047880/BDB047880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188253 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:BDBM50188253 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1