< Back to small molecule database

BDBM50299254

E3L051427
Internal ID: BDB051427
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051427/BDB051427.sdf
Basic Properties
Compound ID
E3L051427
Internal ID
BDB051427
Molecular formula
C10H8BrNO2S2
Molecular weight
318.217000
Exact mass
316.917983
XLogP
3.6240
TPSA
50.1900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
EC50 unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
LSRDDWYDZCDJOD-UHFFFAOYSA-N
SMILES
CC(Sc1nc2cc(Br)ccc2s1)C(=O)O
Aliases
BDBM50299254 (preferred) rac-2-[(5-Bromo-1,3-benzothiazol-2-yl)thio]propanoic Acid (source_name) BDBM50299254 (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:BDBM50299254 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299254 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44478373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Sc1nc2cc(Br)ccc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051427/BDB051427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051427/BDB051427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051427/BDB051427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051427/BDB051427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051427/BDB051427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299254 EC50 9300 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1