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BDBM50456434

E3L056937
Internal ID: BDB056937
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056937/BDB056937.sdf
Basic Properties
Compound ID
E3L056937
Internal ID
BDB056937
Molecular formula
C20H16O6
Molecular weight
352.342000
Exact mass
352.094688
XLogP
3.2660
TPSA
93.8100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 3670.00000000 nM
2 activity record(s) imported
InChIKey
HQTQHGVVQYWFJR-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1)C(=O)O
Aliases
BDBM50456434 (preferred) 2-Methyl-2-[4-(2-oxochromene-3-carbonyl)phenoxy]propanoic acid (source_name) BDBM50456434 (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:BDBM50456434 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50456434 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456434 Open - 10.1016/j.ejmech.2017.06.033 PMID: 28667876
PubChem CID141511161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056937/BDB056937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056937/BDB056937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056937/BDB056937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056937/BDB056937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056937/BDB056937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50456434 EC50 11030 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50456434 EC50 3670 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1