< Back to small molecule database

BDBM50282751

E3L050948
Internal ID: BDB050948
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050948/BDB050948.sdf
Basic Properties
Compound ID
E3L050948
Internal ID
BDB050948
Molecular formula
C32H32F3NO7S
Molecular weight
631.669000
Exact mass
631.185158
XLogP
6.3827
TPSA
85.2200
HBA / HBD
8 / 0
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
EC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
YUQFGXOAMDWWBP-AATRIKPKSA-N
SMILES
CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F
Aliases
BDBM50282751 (preferred) ethyl 3-[4-[2-[6-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (source_name) BDBM50282751 (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:BDBM50282751 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282751 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282751 Open - 10.1016/j.ejmech.2017.06.006 PMID: 28609708
PubChem CID145959510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050948/BDB050948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050948/BDB050948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050948/BDB050948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050948/BDB050948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050948/BDB050948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50282751 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:BDBM50282751 EC50 50 nM High DOI: 10.1016/j.ejmech.2017.06.006
PMID: 28609708 		1