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BDBM50511195

E3L058422
Internal ID: BDB058422
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058422/BDB058422.sdf
Basic Properties
Compound ID
E3L058422
Internal ID
BDB058422
Molecular formula
C22H20BrNO3
Molecular weight
426.310000
Exact mass
425.062656
XLogP
5.6468
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
ZIRLXDYUSMOKEN-UHFFFAOYSA-N
SMILES
Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
Aliases
BDBM50511195 (preferred) 3-[[4-[(4-Bromophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (source_name) BDBM50511195 (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:BDBM50511195 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511195 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID155512807 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(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058422/BDB058422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058422/BDB058422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058422/BDB058422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058422/BDB058422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058422/BDB058422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511195 EC50 31 nM High DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1