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BDBM50282755

E3L050952
Internal ID: BDB050952
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050952/BDB050952.sdf
Basic Properties
Compound ID
E3L050952
Internal ID
BDB050952
Molecular formula
C31H28F3NO8S
Molecular weight
631.625000
Exact mass
631.148773
XLogP
5.6299
TPSA
113.2900
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
UJLBSAOUZCZAHT-BJMVGYQFSA-N
SMILES
COc1cc(/C=C/C(=O)c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
Aliases
BDBM50282755 (preferred) 3-[4-[2-[6-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (source_name) BDBM50282755 (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:BDBM50282755 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282755 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282755 Open - 10.1016/j.ejmech.2017.06.006 PMID: 28609708
PubChem CID145956690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C/C(=O)c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050952/BDB050952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050952/BDB050952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050952/BDB050952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050952/BDB050952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050952/BDB050952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50282755 EC50 10000 nM Low DOI: 10.1016/j.ejmech.2017.06.006
PMID: 28609708 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50282755 EC50 1000 nM Moderate DOI: 10.1016/j.ejmech.2017.06.006
PMID: 28609708 		1