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BDBM50214200

E3L048657
Internal ID: BDB048657
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048657/BDB048657.sdf
Basic Properties
Compound ID
E3L048657
Internal ID
BDB048657
Molecular formula
C25H29F4NO4
Molecular weight
483.502000
Exact mass
483.203271
XLogP
5.9968
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
34 / 2
Activity summary
EC50 unknown 820.00000000 nM
2 activity record(s) imported
InChIKey
YFOSSOSPJLEQRP-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
Aliases
BDBM50214200 (preferred) 2-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)benzyl)pentanoic acid (source_name) BDBM50214200 (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:BDBM50214200 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214200 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214200 Open - 10.1016/j.bmc.2007.05.023 PMID: 17532641
PubChem CID44424595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048657/BDB048657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048657/BDB048657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048657/BDB048657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048657/BDB048657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048657/BDB048657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214200 EC50 820 nM Moderate DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214200 EC50 1000 nM Moderate DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1