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BDBM50179835

E3L047710
Internal ID: BDB047710
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047710/BDB047710.sdf
Basic Properties
Compound ID
E3L047710
Internal ID
BDB047710
Molecular formula
C25H24ClFO6
Molecular weight
474.912000
Exact mass
474.124544
XLogP
6.3613
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 20.00000000 nM
8 activity record(s) imported
InChIKey
RLVYPMNNCPDSSP-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179835 (preferred) 2-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50179835 (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:BDBM50179835 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179835 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179835 Open - 10.1016/j.bmcl.2005.12.022; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 16384704; 21482446; 22564380
PubChem CID44409044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047710/BDB047710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047710/BDB047710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047710/BDB047710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047710/BDB047710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047710/BDB047710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179835 IC50 30 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:BDBM50179835 IC50 30 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179835 EC50 20 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179835 IC50 981 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179835 IC50 982 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179835 IC50 981 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179835 IC50 981 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1