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BDBM50456435

E3L056938
Internal ID: BDB056938
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056938/BDB056938.sdf
Basic Properties
Compound ID
E3L056938
Internal ID
BDB056938
Molecular formula
C22H19NO8
Molecular weight
425.393000
Exact mass
425.111067
XLogP
3.6527
TPSA
125.9500
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 910.00000000 nM
2 activity record(s) imported
InChIKey
PCRGCILEQFHDCQ-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
Aliases
BDBM50456435 (preferred) Ethyl 2-methyl-2-[4-(6-nitro-2-oxochromene-3-carbonyl)phenoxy]propanoate (source_name) BDBM50456435 (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:BDBM50456435 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50456435 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456435 Open - 10.1016/j.ejmech.2017.06.033 PMID: 28667876
PubChem CID141511162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056938/BDB056938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056938/BDB056938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056938/BDB056938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056938/BDB056938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056938/BDB056938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50456435 EC50 6990 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50456435 EC50 910 nM Moderate DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1