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BDBM50462439

E3L057117
Internal ID: BDB057117
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057117/BDB057117.sdf
Basic Properties
Compound ID
E3L057117
Internal ID
BDB057117
Molecular formula
C22H21NO4
Molecular weight
363.413000
Exact mass
363.147058
XLogP
4.5845
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 300.00000000 nM
6 activity record(s) imported
InChIKey
OEODGXYWIGASDE-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
Aliases
BDBM50462439 (preferred) 3-[[4-[(4-Methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50462439 (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:BDBM50462439 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462439 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462439 Open - 10.1016/j.bmcl.2018.03.010; 10.1021/acs.jmedchem.9b01189 PMID: 29628329; 32096640
PubChem CID139501186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057117/BDB057117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057117/BDB057117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057117/BDB057117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057117/BDB057117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057117/BDB057117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462439 EC50 4430 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462439 EC50 5600 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462439 EC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462439 Kd 16900 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462439 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462439 EC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1