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BDBM50299260

E3L051433
Internal ID: BDB051433
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051433/BDB051433.sdf
Basic Properties
Compound ID
E3L051433
Internal ID
BDB051433
Molecular formula
C11H10ClNO2S2
Molecular weight
287.793000
Exact mass
286.984148
XLogP
3.9050
TPSA
50.1900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
EC50 unknown 35900.00000000 nM
1 activity record(s) imported
InChIKey
DAYFXNPICRLTSW-UHFFFAOYSA-N
SMILES
CC(C)(Sc1nc2cc(Cl)ccc2s1)C(=O)O
Aliases
BDBM50299260 (preferred) 2-(5-Chlorobenzo[d]thiazol-2-ylthio)-2-methylpropanoic acid (source_name) BDBM50299260 (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:BDBM50299260 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299260 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID11716196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Sc1nc2cc(Cl)ccc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051433/BDB051433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051433/BDB051433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051433/BDB051433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051433/BDB051433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051433/BDB051433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299260 EC50 35900 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1