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BDBM50462438

E3L057116
Internal ID: BDB057116
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057116/BDB057116.sdf
Basic Properties
Compound ID
E3L057116
Internal ID
BDB057116
Molecular formula
C33H35NO7
Molecular weight
557.643000
Exact mass
557.241352
XLogP
6.7159
TPSA
95.4800
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
GAYGPDMQHMBNJS-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Aliases
BDBM50462438 (preferred) 2-[3-[[2,4-Bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (source_name) BDBM50462438 (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:BDBM50462438 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462438 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462438 Open - 10.1016/j.bmcl.2018.03.010 PMID: 29628329
PubChem CID139501208 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)c(OCc3ccc(OC)cc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057116/BDB057116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057116/BDB057116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057116/BDB057116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057116/BDB057116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057116/BDB057116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462438 EC50 2100 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462438 EC50 5600 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1