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BDBM50502539

E3L058078
Internal ID: BDB058078
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058078/BDB058078.sdf
Basic Properties
Compound ID
E3L058078
Internal ID
BDB058078
Molecular formula
C22H22BrNO4
Molecular weight
444.325000
Exact mass
443.073220
XLogP
5.5537
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 8.00000000 nM
4 activity record(s) imported
InChIKey
HJPRVOFIFGNSCI-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502539 (preferred) 2-[4-[[5-(4-Bromophenyl)-1,2-oxazol-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50502539 (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:BDBM50502539 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50502539 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502539 Open - 10.1021/acsmedchemlett.9b00189; 10.1021/acs.jmedchem.1c02002 PMID: 31312410; 35060744
PubChem CID155534748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058078/BDB058078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058078/BDB058078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058078/BDB058078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058078/BDB058078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058078/BDB058078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502539 EC50 65 nM High DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502539 EC50 8 nM Very high DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50502539 EC50 2939 nM Low DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50502539 EC50 2753 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1