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BDBM50194630

E3L048091
Internal ID: BDB048091
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048091/BDB048091.sdf
Basic Properties
Compound ID
E3L048091
Internal ID
BDB048091
Molecular formula
C27H29ClO5
Molecular weight
468.977000
Exact mass
468.170352
XLogP
6.9483
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 19.00000000 nM
6 activity record(s) imported
InChIKey
CIPGEDLLCCHFDI-LJQANCHMSA-N
SMILES
CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
Aliases
BDBM50194630 (preferred) (R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-ethyl-phenyl}-propionic acid (source_name) BDBM50194630 (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:BDBM50194630 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194630 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194630 Open - 10.1021/jm060617c; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 22564380
PubChem CID16085988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(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/BDB048091/BDB048091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048091/BDB048091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048091/BDB048091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048091/BDB048091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048091/BDB048091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194630 IC50 6934 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194630 IC50 6932 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194630 EC50 2800 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194630 IC50 19 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194630 IC50 19 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194630 EC50 102 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1