< Back to small molecule database

BDBM50511197

E3L058424
Internal ID: BDB058424
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058424/BDB058424.sdf
Basic Properties
Compound ID
E3L058424
Internal ID
BDB058424
Molecular formula
C21H18ClNO3
Molecular weight
367.832000
Exact mass
367.097521
XLogP
5.2293
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 830.00000000 nM
1 activity record(s) imported
InChIKey
GIJSTRADXCZEDG-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1
Aliases
BDBM50511197 (preferred) 3-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50511197 (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:BDBM50511197 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511197 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID125616706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058424/BDB058424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058424/BDB058424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058424/BDB058424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058424/BDB058424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058424/BDB058424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511197 EC50 830 nM Moderate DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1