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BDBM50145723

E3L046674
Internal ID: BDB046674
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046674/BDB046674.sdf
Basic Properties
Compound ID
E3L046674
Internal ID
BDB046674
Molecular formula
C34H31NO5
Molecular weight
533.624000
Exact mass
533.220223
XLogP
7.4033
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 6.00000000 nM
6 activity record(s) imported
InChIKey
QUFDAJDYOPXGGD-UHFFFAOYSA-N
SMILES
Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145723 (preferred) 3-{4-[2-(2-Biphenyl-3-yl-5-methyl-oxazol-4-yl)ethoxy]-phenyl}-2-methyl-2-phenoxypropionic acid (source_name) BDBM50145723 (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:BDBM50145723 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145723 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145723 Open - 10.1021/jm0342616; 10.1016/j.bmcl.2004.09.031 PMID: 15115385; 15546740
PubChem CID10119393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046674/BDB046674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046674/BDB046674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046674/BDB046674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046674/BDB046674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046674/BDB046674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145723 IC50 167 nM Moderate DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145723 IC50 167 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145723 EC50 7 nM Very high DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145723 EC50 7 nM Very high DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145723 IC50 71 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145723 EC50 6 nM Very high DOI: 10.1021/jm0342616
PMID: 15115385 		1