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BDBM50349446

E3L053546
Internal ID: BDB053546
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053546/BDB053546.sdf
Basic Properties
Compound ID
E3L053546
Internal ID
BDB053546
Molecular formula
C18H17ClN2O3S3
Molecular weight
440.999000
Exact mass
440.008983
XLogP
4.5715
TPSA
76.1300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 27900.00000000 nM
1 activity record(s) imported
InChIKey
CNCBRXVUTZRPQU-UHFFFAOYSA-N
SMILES
CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
Aliases
BDBM50349446 (preferred) N-(benzenesulfonyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methylbutanamide (source_name) BDBM50349446 (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:BDBM50349446 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349446 Open - 10.1016/j.bmcl.2011.06.028 PMID: 21742490
PubChem CID56673531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053546/BDB053546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053546/BDB053546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053546/BDB053546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053546/BDB053546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053546/BDB053546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349446 IC50 27900 nM Low DOI: 10.1016/j.bmcl.2011.06.028
PMID: 21742490 		1