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BDBM50462440

E3L057118
Internal ID: BDB057118
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057118/BDB057118.sdf
Basic Properties
Compound ID
E3L057118
Internal ID
BDB057118
Molecular formula
C25H27NO5
Molecular weight
421.493000
Exact mass
421.188923
XLogP
5.1283
TPSA
77.0200
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 18300.00000000 nM
3 activity record(s) imported
InChIKey
QRSBSLXUFXAHEI-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1
Aliases
BDBM50462440 (preferred) 2-[3-[[4-[(4-Methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (source_name) BDBM50462440 (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:BDBM50462440 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462440 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462440 Open - 10.1016/j.bmcl.2018.03.010; 10.1021/acs.jmedchem.9b01189 PMID: 29628329; 32096640
PubChem CID139501076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057118/BDB057118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057118/BDB057118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057118/BDB057118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057118/BDB057118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057118/BDB057118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462440 EC50 25300 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462440 EC50 25300 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462440 EC50 18300 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1