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BDBM50428827

E3L055787
Internal ID: BDB055787
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055787/BDB055787.sdf
Basic Properties
Compound ID
E3L055787
Internal ID
BDB055787
Molecular formula
C18HO4
Molecular weight
281.202000
Exact mass
280.987484
XLogP
1.9220
TPSA
66.1000
HBA / HBD
2 / 0
Rotatable bonds
8
Heavy atoms / rings
22 / 1
Activity summary
Kd unknown 287.00000000 nM
3 activity record(s) imported
InChIKey
RJSAUNVVGXIVOH-UHFFFAOYSA-N
SMILES
[C][C][C][C][C]c1cc(O[C])c([C][C]=C([C])[C])c([O])c1C([O])=O
Aliases
BDBM50428827 (preferred) BDBM50428827 (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:BDBM50428827 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428827 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428827 Open - 10.1021/jm3013272 PMID: 23286787
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C][C][C]c1cc(O[C])c([C][C]=C([C])[C])c([O])c1C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055787/BDB055787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055787/BDB055787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055787/BDB055787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055787/BDB055787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055787/BDB055787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50428827 Kd 25000 nM Low DOI: 10.1021/jm3013272
PMID: 23286787 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428827 EC50 1200 nM Low DOI: 10.1021/jm3013272
PMID: 23286787 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428827 Kd 287 nM Moderate DOI: 10.1021/jm3013272
PMID: 23286787 		1