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BDBM50085041

E3L045524
Internal ID: BDB045524
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045524/BDB045524.sdf
Basic Properties
Compound ID
E3L045524
Internal ID
BDB045524
Molecular formula
C22H26O7
Molecular weight
402.443000
Exact mass
402.167853
XLogP
3.8586
TPSA
102.2900
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 977.00000000 nM
4 activity record(s) imported
InChIKey
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
Aliases
BDBM50085041 (preferred) 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid (source_name) BDBM50085041 (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:BDBM50085041 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50085041 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085041 Open - 10.1021/jm990554g; 10.1016/j.bmcl.2006.06.028 PMID: 10691680; 16797985
PubChem CID6603901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045524/BDB045524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045524/BDB045524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045524/BDB045524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045524/BDB045524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045524/BDB045524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085041 EC50 977 nM Moderate DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085041 EC50 10000 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085041 EC50 1824 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085041 EC50 5500 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1