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BDBM50188260

E3L047887
Internal ID: BDB047887
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047887/BDB047887.sdf
Basic Properties
Compound ID
E3L047887
Internal ID
BDB047887
Molecular formula
C22H19Cl3N2O5
Molecular weight
497.762000
Exact mass
496.035955
XLogP
5.3001
TPSA
101.6600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
AYBCPAUHDJRCLO-UHFFFAOYSA-N
SMILES
CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
Aliases
BDBM50188260 (preferred) 2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-ethylisoxazol-3-yl)-3-chlorophenyl)acetic acid (source_name) BDBM50188260 (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:BDBM50188260 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188260 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188260 Open - 10.1016/j.bmcl.2006.05.055 PMID: 16750626
PubChem CID44414968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047887/BDB047887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047887/BDB047887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047887/BDB047887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047887/BDB047887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047887/BDB047887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188260 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:BDBM50188260 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1