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BDBM50157055

E3L047025
Internal ID: BDB047025
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047025/BDB047025.sdf
Basic Properties
Compound ID
E3L047025
Internal ID
BDB047025
Molecular formula
C26H25ClO6
Molecular weight
468.933000
Exact mass
468.133966
XLogP
5.0610
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 5.00000000 nM
6 activity record(s) imported
InChIKey
XCVUGMYZFJHTQE-DEOSSOPVSA-N
SMILES
CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
Aliases
BDBM50157055 (preferred) (S)-3-{4-[3-(4-Benzoyl-phenoxy)-propoxy]-3-chloro-phenyl}-2-methoxy-propionic acid (source_name) BDBM50157055 (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:BDBM50157055 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50157055 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157055 Open - 10.1016/j.bmcl.2004.10.042; 10.1016/j.bmc.2012.04.005 PMID: 15582409; 22564380
PubChem CID44392315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047025/BDB047025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047025/BDB047025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047025/BDB047025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047025/BDB047025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047025/BDB047025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157055 IC50 309 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157055 IC50 309 nM Moderate DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157055 EC50 2713 nM Low DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157055 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157055 IC50 5 nM Very high DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157055 EC50 305 nM Moderate DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1