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BDBM50511206

E3L058433
Internal ID: BDB058433
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058433/BDB058433.sdf
Basic Properties
Compound ID
E3L058433
Internal ID
BDB058433
Molecular formula
C23H22FNO3
Molecular weight
379.431000
Exact mass
379.158372
XLogP
5.4501
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 8520.00000000 nM
1 activity record(s) imported
InChIKey
PTLAWGVDICEXMY-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CNc2cccc(C(=O)O)c2)cc1)c1ccc(F)cc1
Aliases
BDBM50511206 (preferred) 3-[[4-[2-(4-Fluorophenyl)propan-2-yloxy]phenyl]methylamino]benzoic acid (source_name) BDBM50511206 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511206 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511206 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID139501210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CNc2cccc(C(=O)O)c2)cc1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058433/BDB058433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058433/BDB058433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058433/BDB058433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058433/BDB058433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058433/BDB058433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511206 EC50 8520 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1