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BDBM50194635

E3L048096
Internal ID: BDB048096
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048096/BDB048096.sdf
Basic Properties
Compound ID
E3L048096
Internal ID
BDB048096
Molecular formula
C26H27ClO5
Molecular weight
454.950000
Exact mass
454.154702
XLogP
6.6943
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 15.00000000 nM
6 activity record(s) imported
InChIKey
ZARBOTMPCCXOHE-LJQANCHMSA-N
SMILES
Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
Aliases
BDBM50194635 (preferred) (R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-methyl-phenyl}-propionic acid (source_name) BDBM50194635 (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:BDBM50194635 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194635 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194635 Open - 10.1021/jm060617c; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 22564380
PubChem CID16085985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048096/BDB048096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048096/BDB048096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048096/BDB048096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048096/BDB048096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048096/BDB048096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194635 IC50 5309 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194635 IC50 5303 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194635 EC50 2204 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194635 IC50 15 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194635 IC50 15 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194635 EC50 52 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1