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BDBM50105356

E3L045834
Internal ID: BDB045834
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045834/BDB045834.sdf
Basic Properties
Compound ID
E3L045834
Internal ID
BDB045834
Molecular formula
C33H31NO6
Molecular weight
537.612000
Exact mass
537.215138
XLogP
6.3621
TPSA
79.1500
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 1900.00000000 nM
2 activity record(s) imported
InChIKey
YGTWCTKFYRNRQE-UHFFFAOYSA-N
SMILES
COc1ccc(COc2cccc(OCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
Aliases
BDBM50105356 (preferred) 2-[1-Benzyl-5-[2-[3-[(4-methoxyphenyl)methoxy]phenoxy]ethoxy]indol-3-yl]acetic acid (source_name) BDBM50105356 (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:BDBM50105356 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50105356 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105356 Open - 10.1016/j.bmc.2015.04.046 PMID: 25982078
PubChem CID122183534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COc2cccc(OCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045834/BDB045834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045834/BDB045834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045834/BDB045834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045834/BDB045834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045834/BDB045834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50105356 EC50 5900 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50105356 EC50 1900 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1