< Back to small molecule database

BDBM50105359

E3L045837
Internal ID: BDB045837
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045837/BDB045837.sdf
Basic Properties
Compound ID
E3L045837
Internal ID
BDB045837
Molecular formula
C34H33NO5
Molecular weight
535.640000
Exact mass
535.235873
XLogP
7.0520
TPSA
69.9200
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
HKEXDKBHQFGUAM-UHFFFAOYSA-N
SMILES
Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)cn(Cc5ccccc5)c4c3)c2)cc1
Aliases
BDBM50105359 (preferred) 2-[1-Benzyl-6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (source_name) BDBM50105359 (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:BDBM50105359 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50105359 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105359 Open - 10.1016/j.bmc.2015.04.046 PMID: 25982078
PubChem CID122183546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)cn(Cc5ccccc5)c4c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045837/BDB045837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045837/BDB045837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045837/BDB045837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045837/BDB045837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045837/BDB045837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50105359 EC50 19200 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50105359 EC50 1300 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1