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BDBM50179232

E3L047673
Internal ID: BDB047673
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047673/BDB047673.sdf
Basic Properties
Compound ID
E3L047673
Internal ID
BDB047673
Molecular formula
C30H29NO5
Molecular weight
483.564000
Exact mass
483.204573
XLogP
6.9395
TPSA
73.8300
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1948.00000000 nM
3 activity record(s) imported
InChIKey
VOVWQZRQUGCZRR-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12
Aliases
BDBM50179232 (preferred) 2-{4-[3-(2-Phenyl-7-propylbenzo[b]furan-6-yloxy)propoxy]-indol-1-yl}ethanoic acid (source_name) BDBM50179232 (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:BDBM50179232 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179232 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179232 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11294660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047673/BDB047673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047673/BDB047673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047673/BDB047673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047673/BDB047673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047673/BDB047673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179232 EC50 >10000 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179232 IC50 1948 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179232 EC50 >10000 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1