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BDBM50188251

E3L047878
Internal ID: BDB047878
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047878/BDB047878.sdf
Basic Properties
Compound ID
E3L047878
Internal ID
BDB047878
Molecular formula
C23H21Cl3N2O5
Molecular weight
511.789000
Exact mass
510.051605
XLogP
5.8611
TPSA
101.6600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 7110.00000000 nM
2 activity record(s) imported
InChIKey
TUIXJHJQVKMVGZ-UHFFFAOYSA-N
SMILES
CC(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
Aliases
BDBM50188251 (preferred) 2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-isopropylisoxazol-3-yl)-3-chlorophenyl)acetic acid (source_name) BDBM50188251 (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:BDBM50188251 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188251 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188251 Open - 10.1016/j.bmcl.2006.05.055 PMID: 16750626
PubChem CID44414917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1onc(-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/BDB047878/BDB047878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047878/BDB047878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047878/BDB047878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047878/BDB047878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047878/BDB047878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188251 EC50 7110 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188251 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1