< Back to small molecule database

BDBM50511217

E3L058444
Internal ID: BDB058444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058444/BDB058444.sdf
Basic Properties
Compound ID
E3L058444
Internal ID
BDB058444
Molecular formula
C21H17BrFNO3
Molecular weight
430.273000
Exact mass
429.037584
XLogP
5.4775
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 1120.00000000 nM
2 activity record(s) imported
InChIKey
YXHFIUGXWNQROS-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(Br)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
Aliases
BDBM50511217 (preferred) 3-Bromo-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50511217 (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:BDBM50511217 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511217 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511217 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID155538630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(Br)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058444/BDB058444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058444/BDB058444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058444/BDB058444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058444/BDB058444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058444/BDB058444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511217 EC50 1120 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50511217 EC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1