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BDBM50127220

E3L046214
Internal ID: BDB046214
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046214/BDB046214.sdf
Basic Properties
Compound ID
E3L046214
Internal ID
BDB046214
Molecular formula
C20H16F3NO4S
Molecular weight
423.412000
Exact mass
423.075214
XLogP
5.4245
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
JWWDUIBPFIEOPE-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
Aliases
BDBM50127220 (preferred) 4-[2-[4-(Trifluoromethyl)phenyl]-4-methyloxazole-5-ylmethylthio]phenoxyacetic acid (source_name) BDBM50127220 (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:BDBM50127220 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127220 Open - 10.1016/s0960-894x(03)00207-5 PMID: 12699745
PubChem CID9932058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046214/BDB046214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046214/BDB046214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046214/BDB046214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046214/BDB046214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046214/BDB046214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127220 EC50 6400 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1