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BDBM50362954

E3L054048
Internal ID: BDB054048
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054048/BDB054048.sdf
Basic Properties
Compound ID
E3L054048
Internal ID
BDB054048
Molecular formula
C26H20N4O6
Molecular weight
484.468000
Exact mass
484.138284
XLogP
3.6763
TPSA
121.0800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 10.00000000 nM
7 activity record(s) imported
InChIKey
FOYKYLQAKICGEN-AREMUKBSSA-N
SMILES
COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(O)=NC5=O)c4)c4ccccc43)noc2c1
Aliases
BDBM50362954 (preferred) (5r)-5-(3-{[3-(6-Methoxy-1,2-Benzoxazol-3-Yl)-2-Oxo-2,3-Dihydro-1h-Benzimidazol-1-Yl]methyl}phenyl)-5-Methyl-1,3-Oxazolidine-2,4-Dione (source_name) BDBM50362954 (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:BDBM50362954 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362954 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362954 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID11591164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(O)=NC5=O)c4)c4ccccc43)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054048/BDB054048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054048/BDB054048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054048/BDB054048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054048/BDB054048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054048/BDB054048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362954 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 IC50 83 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 EC50 60 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 EC50 29 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 EC50 360 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 EC50 130 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362954 EC50 10 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		1