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BDBM50299255

E3L051428
Internal ID: BDB051428
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051428/BDB051428.sdf
Basic Properties
Compound ID
E3L051428
Internal ID
BDB051428
Molecular formula
C12H12ClNO2S2
Molecular weight
301.820000
Exact mass
300.999798
XLogP
4.2951
TPSA
50.1900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
WLSSFLBYJDWBIC-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)O
Aliases
BDBM50299255 (preferred) rac-2-[(5-Chloro-1,3-benzothiazol-2-yl)thio]pentanoic Acid (source_name) BDBM50299255 (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:BDBM50299255 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299255 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44479188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051428/BDB051428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051428/BDB051428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051428/BDB051428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051428/BDB051428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051428/BDB051428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299255 EC50 9300 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1