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BDBM50401989

E3L055155
Internal ID: BDB055155
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055155/BDB055155.sdf
Basic Properties
Compound ID
E3L055155
Internal ID
BDB055155
Molecular formula
C20H21NO4S
Molecular weight
371.458000
Exact mass
371.119129
XLogP
4.5499
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 7900.00000000 nM
2 activity record(s) imported
InChIKey
HRBOXTXPCULZRY-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
Aliases
BDBM50401989 (preferred) 2-[4-[3-(1,3-Benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50401989 (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:BDBM50401989 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401989 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401989 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71452275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055155/BDB055155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055155/BDB055155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055155/BDB055155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055155/BDB055155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055155/BDB055155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50401989 EC50 45800 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401989 EC50 7900 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1