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BDBM50132575

E3L046418
Internal ID: BDB046418
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046418/BDB046418.sdf
Basic Properties
Compound ID
E3L046418
Internal ID
BDB046418
Molecular formula
C19H19ClO5
Molecular weight
362.809000
Exact mass
362.092101
XLogP
4.2838
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
Ki unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
BYRCOLHSDXCBKC-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)OC)cc(Cl)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50132575 (preferred) 4-(Carboxy-phenyl-methoxy)-3-chloro-5-propyl-benzoic acid methyl ester (source_name) BDBM50132575 (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:BDBM50132575 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132575 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132575 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID44337635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)OC)cc(Cl)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046418/BDB046418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046418/BDB046418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046418/BDB046418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046418/BDB046418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046418/BDB046418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132575 Ki 57 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132575 Ki 8530 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1