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BDBM50145712

E3L046663
Internal ID: BDB046663
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046663/BDB046663.sdf
Basic Properties
Compound ID
E3L046663
Internal ID
BDB046663
Molecular formula
C28H27NO5
Molecular weight
457.526000
Exact mass
457.188923
XLogP
5.7363
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 8.00000000 nM
12 activity record(s) imported
InChIKey
JSTSZHVRXHMZQK-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145712 (preferred) 2-Methyl-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid (source_name) BDBM50145712 (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:BDBM50145712 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145712 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145712 Open - 10.1021/jm0342616; 10.1021/jm058225d; 10.1016/j.bmc.2012.04.005; 10.1016/j.bmcl.2004.09.031 PMID: 15115385; 16220969; 22564380; 15546740
PubChem CID10139247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046663/BDB046663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046663/BDB046663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046663/BDB046663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046663/BDB046663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046663/BDB046663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145712 IC50 42 nM High DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145712 IC50 42 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145712 IC50 42 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:BDBM50145712 IC50 42 nM High DOI: 10.1021/jm058225d
PMID: 16220969 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145712 EC50 12 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145712 EC50 12 nM High DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145712 IC50 18 nM High DOI: 10.1021/jm058225d
PMID: 16220969 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145712 IC50 18 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145712 IC50 18 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145712 EC50 8 nM Very high DOI: 10.1021/jm0342616
PMID: 15115385 		1