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BDBM50184261

E3L047778
Internal ID: BDB047778
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047778/BDB047778.sdf
Basic Properties
Compound ID
E3L047778
Internal ID
BDB047778
Molecular formula
C22H22F3NO5
Molecular weight
437.414000
Exact mass
437.145007
XLogP
5.2741
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 19.00000000 nM
6 activity record(s) imported
InChIKey
SYPXZIFSIJUYCS-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50184261 (preferred) 2-(4-(3-(7-Propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid (source_name) BDBM50184261 (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:BDBM50184261 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184261 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184261 Open - 10.1016/j.bmcl.2006.02.050; 10.1016/j.bmc.2012.04.005 PMID: 16529931; 22564380
PubChem CID44411661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047778/BDB047778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047778/BDB047778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047778/BDB047778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047778/BDB047778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047778/BDB047778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184261 IC50 19 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184261 IC50 19 nM High DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184261 IC50 270 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184261 IC50 270 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1