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BDBM50100444

E3L045736
Internal ID: BDB045736
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045736/BDB045736.sdf
Basic Properties
Compound ID
E3L045736
Internal ID
BDB045736
Molecular formula
C22H22BrNO5
Molecular weight
460.324000
Exact mass
459.068135
XLogP
5.2760
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 62.00000000 nM
4 activity record(s) imported
InChIKey
YJHYSUSIHLLMIF-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(Br)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM50100444 (preferred) 2-(4-{2-[2-(4-Bromo-phenyl)-5-methyl-oxazol-4-yl]-ethoxy}-phenoxy)-2-methyl-propionic acid (source_name) BDBM50100444 (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:BDBM50100444 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50100444 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50100444 Open - 10.1021/jm0155188 PMID: 11405642
PubChem CID10983398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(Br)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045736/BDB045736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045736/BDB045736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045736/BDB045736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045736/BDB045736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045736/BDB045736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50100444 IC50 242 nM Moderate DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50100444 EC50 62 nM High DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50100444 IC50 4556 nM Low DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50100444 EC50 1716 nM Low DOI: 10.1021/jm0155188
PMID: 11405642 		1