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BDBM50299257

E3L051430
Internal ID: BDB051430
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051430/BDB051430.sdf
Basic Properties
Compound ID
E3L051430
Internal ID
BDB051430
Molecular formula
C15H10ClNO2S2
Molecular weight
335.837000
Exact mass
334.984148
XLogP
4.8677
TPSA
50.1900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 14300.00000000 nM
1 activity record(s) imported
InChIKey
RZBXFBBFXGSOEX-UHFFFAOYSA-N
SMILES
O=C(O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Aliases
BDBM50299257 (preferred) rac-[(5-Chloro-1,3-benzothiazol-2-yl)thio](phenyl)acetic Acid (source_name) BDBM50299257 (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:BDBM50299257 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299257 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID12928398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051430/BDB051430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051430/BDB051430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051430/BDB051430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051430/BDB051430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051430/BDB051430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299257 EC50 14300 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1