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BDBM50176686

E3L047562
Internal ID: BDB047562
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047562/BDB047562.sdf
Basic Properties
Compound ID
E3L047562
Internal ID
BDB047562
Molecular formula
C24H23NO6
Molecular weight
421.449000
Exact mass
421.152537
XLogP
4.0867
TPSA
109.8600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1860.00000000 nM
2 activity record(s) imported
InChIKey
YJEOTFNYZRJYFK-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C(=O)O
Aliases
BDBM50176686 (preferred) 2-(5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)malonic acid (source_name) BDBM50176686 (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:BDBM50176686 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176686 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176686 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID21942731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047562/BDB047562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047562/BDB047562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047562/BDB047562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047562/BDB047562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047562/BDB047562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176686 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176686 EC50 1860 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1