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BDBM50105357

E3L045835
Internal ID: BDB045835
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045835/BDB045835.sdf
Basic Properties
Compound ID
E3L045835
Internal ID
BDB045835
Molecular formula
C27H27NO5
Molecular weight
445.515000
Exact mass
445.188923
XLogP
5.5303
TPSA
80.7800
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
BJCOHSADJVMCQT-UHFFFAOYSA-N
SMILES
Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1
Aliases
BDBM50105357 (preferred) 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid (source_name) BDBM50105357 (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:BDBM50105357 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50105357 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105357 Open - 10.1016/j.bmc.2015.04.046 PMID: 25982078
PubChem CID51038993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045835/BDB045835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045835/BDB045835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045835/BDB045835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045835/BDB045835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045835/BDB045835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50105357 EC50 13800 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50105357 EC50 1700 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1