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BDBM50511209

E3L058436
Internal ID: BDB058436
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058436/BDB058436.sdf
Basic Properties
Compound ID
E3L058436
Internal ID
BDB058436
Molecular formula
C22H19F2NO3
Molecular weight
383.394000
Exact mass
383.133300
XLogP
5.1625
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
OQDCFVRKQCCOOB-UHFFFAOYSA-N
SMILES
Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1
Aliases
BDBM50511209 (preferred) 3-[[4-[(3,4-Difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (source_name) BDBM50511209 (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:BDBM50511209 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511209 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID155525020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058436/BDB058436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058436/BDB058436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058436/BDB058436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058436/BDB058436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058436/BDB058436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511209 EC50 18 nM High DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1