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BDBM50319262

E3L052509
Internal ID: BDB052509
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052509/BDB052509.sdf
Basic Properties
Compound ID
E3L052509
Internal ID
BDB052509
Molecular formula
C26H30N2O5
Molecular weight
450.535000
Exact mass
450.215472
XLogP
4.7793
TPSA
92.0100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
OLAPRRPHWILKIM-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
Aliases
BDBM50319262 (preferred) 2-(4-(((2-(2,4-Dimethylphenylamino)-2-oxoethyl)(furan-2-ylmethyl)amino)methyl)phenoxy)-2-methylpropanoic acid (source_name) BDBM50319262 (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:BDBM50319262 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50319262 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319262 Open - 10.1016/j.bmcl.2010.04.019 PMID: 20452212
PubChem CID9803821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052509/BDB052509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052509/BDB052509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052509/BDB052509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052509/BDB052509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052509/BDB052509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50319262 EC50 20 nM High DOI: 10.1016/j.bmcl.2010.04.019
PMID: 20452212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50319262 EC50 800 nM Moderate DOI: 10.1016/j.bmcl.2010.04.019
PMID: 20452212 		1