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BDBM50462437

E3L057115
Internal ID: BDB057115
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057115/BDB057115.sdf
Basic Properties
Compound ID
E3L057115
Internal ID
BDB057115
Molecular formula
C30H29NO6
Molecular weight
499.563000
Exact mass
499.199488
XLogP
6.1721
TPSA
86.2500
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 5100.00000000 nM
2 activity record(s) imported
InChIKey
JGCSLARSZZNHJG-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Aliases
BDBM50462437 (preferred) 3-[[2,4-Bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50462437 (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:BDBM50462437 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462437 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462437 Open - 10.1016/j.bmcl.2018.03.010 PMID: 29628329
PubChem CID139501078 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)c(OCc3ccc(OC)cc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057115/BDB057115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057115/BDB057115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057115/BDB057115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057115/BDB057115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057115/BDB057115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462437 EC50 5100 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462437 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1