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BDBM50132569

E3L046412
Internal ID: BDB046412
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046412/BDB046412.sdf
Basic Properties
Compound ID
E3L046412
Internal ID
BDB046412
Molecular formula
C20H21ClO5
Molecular weight
376.836000
Exact mass
376.107751
XLogP
4.7955
TPSA
83.8300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 293.00000000 nM
4 activity record(s) imported
InChIKey
VRXQBTAASDYONU-UHFFFAOYSA-N
SMILES
CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50132569 (preferred) (6-Chloro-3-hydroxy-4-propionyl-2-propyl-phenoxy)-phenyl-acetic acid (source_name) BDBM50132569 (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:BDBM50132569 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132569 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132569 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID44338182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046412/BDB046412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046412/BDB046412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046412/BDB046412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046412/BDB046412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046412/BDB046412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132569 Ki 804 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132569 Ki 293 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132569 Ki 3760 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132569 Ki 985 nM Moderate DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1