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BDBM50336730

E3L053020
Internal ID: BDB053020
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053020/BDB053020.sdf
Basic Properties
Compound ID
E3L053020
Internal ID
BDB053020
Molecular formula
C19H11F3N2O4S
Molecular weight
420.368000
Exact mass
420.039162
XLogP
4.9063
TPSA
91.9100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
OBBIOCQFTMNSJI-UHFFFAOYSA-N
SMILES
COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
Aliases
BDBM50336730 (preferred) 4-[4-(2,4-Dioxo-thiazolidin-5-ylidenemethyl)-2-methoxy-phenoxy]-3-trifluoromethyl-benzonitrile (source_name) BDBM50336730 (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:BDBM50336730 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50336730 Open - 10.1021/jm101063h PMID: 21218783
PubChem CID75253234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053020/BDB053020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053020/BDB053020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053020/BDB053020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053020/BDB053020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053020/BDB053020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50336730 IC50 >10000 nM Low DOI: 10.1021/jm101063h
PMID: 21218783 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50336730 IC50 >15000 nM Low DOI: 10.1021/jm101063h
PMID: 21218783 		1