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BDBM50312465

E3L052061
Internal ID: BDB052061
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052061/BDB052061.sdf
Basic Properties
Compound ID
E3L052061
Internal ID
BDB052061
Molecular formula
C26H20Cl2N2O5
Molecular weight
511.361000
Exact mass
510.074927
XLogP
5.7513
TPSA
101.6600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
GCTNYGSNXGCPAZ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2cc(Cl)cc(Cl)c2)c1
Aliases
BDBM50312465 (preferred) 2-(3-(4-(2-(3,5-Dichlorophenoxy)ethylcarbamoyl)-5-phenylisoxazol-3-yl)phenyl)acetic acid (source_name) BDBM50312465 (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:BDBM50312465 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312465 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312465 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID46878644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2cc(Cl)cc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052061/BDB052061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052061/BDB052061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052061/BDB052061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052061/BDB052061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052061/BDB052061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312465 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312465 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1