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BDBM50176633

E3L047509
Internal ID: BDB047509
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047509/BDB047509.sdf
Basic Properties
Compound ID
E3L047509
Internal ID
BDB047509
Molecular formula
C25H26FNO4
Molecular weight
423.484000
Exact mass
423.184587
XLogP
5.5512
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
HPTWYTJROHXJTH-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4F)oc3C)ccc21
Aliases
BDBM50176633 (preferred) 2-(5-(2-(2-(2-fluorophenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176633 (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:BDBM50176633 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176633 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176633 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4F)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047509/BDB047509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047509/BDB047509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047509/BDB047509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047509/BDB047509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047509/BDB047509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176633 EC50 559 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176633 EC50 49 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1