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BDBM50401990

E3L055156
Internal ID: BDB055156
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055156/BDB055156.sdf
Basic Properties
Compound ID
E3L055156
Internal ID
BDB055156
Molecular formula
C19H19NO4S
Molecular weight
357.431000
Exact mass
357.103479
XLogP
4.1598
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 18300.00000000 nM
2 activity record(s) imported
InChIKey
PYUZZYPBVXARII-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O
Aliases
BDBM50401990 (preferred) 2-[4-[2-(1,3-Benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50401990 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401990 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401990 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401990 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71457600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055156/BDB055156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055156/BDB055156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055156/BDB055156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055156/BDB055156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055156/BDB055156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50401990 EC50 18300 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401990 EC50 39300 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1