< Back to small molecule database

BDBM50145711

E3L046662
Internal ID: BDB046662
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046662/BDB046662.sdf
Basic Properties
Compound ID
E3L046662
Internal ID
BDB046662
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
IC50 unknown 491.00000000 nM
10 activity record(s) imported
InChIKey
MOXCTWXWOVAJGJ-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145711 (preferred) 2-Methyl-2-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenoxy}-3-phenyl-propionic acid (source_name) BDBM50145711 (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:BDBM50145711 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145711 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145711 Open - 10.1021/jm0342616; 10.1021/jm058225d; 10.1016/j.bmc.2012.04.005 PMID: 15115385; 16220969; 22564380
PubChem CID11271060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046662/BDB046662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046662/BDB046662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046662/BDB046662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046662/BDB046662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046662/BDB046662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145711 IC50 680 nM Moderate DOI: 10.1021/jm058225d
PMID: 16220969 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145711 IC50 681 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145711 IC50 678 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145711 IC50 680 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145711 EC50 549 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145711 IC50 491 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:BDBM50145711 IC50 491 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145711 IC50 491 nM Moderate DOI: 10.1021/jm058225d
PMID: 16220969 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145711 EC50 1776 nM Low DOI: 10.1021/jm0342616
PMID: 15115385 		1