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Ciprofibrate

E3L054311
Internal ID: BDB054311
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054311/BDB054311.sdf
Basic Properties
Compound ID
E3L054311
Internal ID
BDB054311
Molecular formula
C13H14Cl2O3
Molecular weight
289.158000
Exact mass
288.032000
XLogP
3.5898
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
KPSRODZRAIWAKH-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
Aliases
BDBM50371235 (preferred) Ciprofibrate (source_name) BDBM50371235 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50371235 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50371235 Open - 10.1016/j.bmcl.2012.01.136; 10.1016/j.bmcl.2012.08.099 PMID: 22381047; 23031596
PubChem CID2763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054311/BDB054311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054311/BDB054311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054311/BDB054311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054311/BDB054311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054311/BDB054311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50371235 EC50 900 nM Moderate DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50371235 EC50 900 nM Moderate DOI: 10.1016/j.bmcl.2012.08.099
PMID: 23031596 		1