< Back to small molecule database

BDBM50558889

E3L060567
Internal ID: BDB060567
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060567/BDB060567.sdf
Basic Properties
Compound ID
E3L060567
Internal ID
BDB060567
Molecular formula
C28H30N2O4
Molecular weight
458.558000
Exact mass
458.220557
XLogP
6.4366
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
XOFBESNFVYMKTL-HXUWFJFHSA-N
SMILES
Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
Aliases
BDBM50558889 (preferred) (3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (source_name) BDBM50558889 (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:BDBM50558889 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558889 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558889 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID126752353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060567/BDB060567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060567/BDB060567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060567/BDB060567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060567/BDB060567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060567/BDB060567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50558889 EC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50558889 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1