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BDBM50428826

E3L055786
Internal ID: BDB055786
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055786/BDB055786.sdf
Basic Properties
Compound ID
E3L055786
Internal ID
BDB055786
Molecular formula
C26H6O4
Molecular weight
382.330000
Exact mass
382.026609
XLogP
3.6999
TPSA
66.1000
HBA / HBD
2 / 0
Rotatable bonds
10
Heavy atoms / rings
30 / 2
Activity summary
Kd unknown 19.00000000 nM
4 activity record(s) imported
InChIKey
AOFZKACZCBVRHL-UHFFFAOYSA-N
SMILES
[C]Oc1cc([C][C]c2ccccc2)c(C([O])=O)c([O])c1[C]/[C]=C(\[C])[C][C][C]=C([C])[C]
Aliases
BDBM50428826 (preferred) BDBM50428826 (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:BDBM50428826 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428826 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428826 Open - 10.1021/jm3013272; 10.1021/np500747y PMID: 23286787; 25938459
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1cc([C][C]c2ccccc2)c(C([O])=O)c([O])c1[C]/[C]=C(\[C])[C][C][C]=C([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055786/BDB055786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055786/BDB055786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055786/BDB055786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055786/BDB055786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055786/BDB055786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50428826 Kd 2600 nM Low DOI: 10.1021/jm3013272
PMID: 23286787 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428826 EC50 73 nM High DOI: 10.1021/np500747y
PMID: 25938459 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428826 EC50 50 nM High DOI: 10.1021/jm3013272
PMID: 23286787 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428826 Kd 19 nM High DOI: 10.1021/jm3013272
PMID: 23286787 		1