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Clofibrate

E3L045530
Internal ID: BDB045530
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045530/BDB045530.sdf
Basic Properties
Compound ID
E3L045530
Internal ID
BDB045530
Molecular formula
C12H15ClO3
Molecular weight
242.702000
Exact mass
242.070972
XLogP
3.0605
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
16 / 1
Activity summary
EC50 unknown 55000.00000000 nM
4 activity record(s) imported
InChIKey
KNHUKKLJHYUCFP-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
Aliases
BDBM50085047 (preferred) Clofibrate (source_name) BDBM50085047 (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:BDBM50085047 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50085047 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085047 Open - 10.1021/jm990554g; 10.1021/jm030631e; 10.1021/jm101360s PMID: 10691680; 15293980; 22260081
PubChem CID2796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045530/BDB045530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045530/BDB045530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045530/BDB045530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045530/BDB045530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045530/BDB045530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085047 EC50 55000 nM Low DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085047 EC50 55000 nM Low DOI: 10.1021/jm101360s
PMID: 22260081 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085047 EC50 55000 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085047 EC50 500000 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1