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Clofop

E3L001249
Internal ID: BDB001249
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001249/BDB001249.sdf
Basic Properties
Compound ID
E3L001249
Internal ID
BDB001249
Molecular formula
C15H13ClO4
Molecular weight
292.718000
Exact mass
292.050237
XLogP
3.9842
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 98400.00000000 nM
2 activity record(s) imported
InChIKey
BSFAVVHPEZCASB-UHFFFAOYSA-N
SMILES
CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
Aliases
BDBM28803 (preferred) Clofop (source_name) BDBM28803 (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:BDBM28803 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28803 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28803 Open - 10.1124/jpet.108.143271 PMID: 18799592
PubChem CID64928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001249/BDB001249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001249/BDB001249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001249/BDB001249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001249/BDB001249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001249/BDB001249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28803 IC50 >98400 nM Low DOI: 10.1124/jpet.108.143271
PMID: 18799592 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28803 IC50 >98400 nM Low DOI: 10.1124/jpet.108.143271
PMID: 18799592 		1