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BDBM50145710

E3L046661
Internal ID: BDB046661
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046661/BDB046661.sdf
Basic Properties
Compound ID
E3L046661
Internal ID
BDB046661
Molecular formula
C26H25NO5S
Molecular weight
463.555000
Exact mass
463.145344
XLogP
5.7978
TPSA
81.7900
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 3.00000000 nM
8 activity record(s) imported
InChIKey
KWSPYUOBNIMILB-UHFFFAOYSA-N
SMILES
Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145710 (preferred) 2-Methyl-3-{4-[2-(5-methyl-2-thiophen-2-yl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid (source_name) BDBM50145710 (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:BDBM50145710 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145710 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145710 Open - 10.1021/jm030631e; 10.1021/jm0342616 PMID: 15293980; 15115385
PubChem CID10276539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046661/BDB046661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046661/BDB046661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046661/BDB046661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046661/BDB046661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046661/BDB046661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145710 IC50 45 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145710 EC50 9 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145710 EC50 19 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145710 Ki 4 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145710 IC50 24 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145710 EC50 6 nM Very high DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145710 EC50 4 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145710 Ki 3 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1