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BDBM50273066

E3L050627
Internal ID: BDB050627
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050627/BDB050627.sdf
Basic Properties
Compound ID
E3L050627
Internal ID
BDB050627
Molecular formula
C25H19FO2S
Molecular weight
402.490000
Exact mass
402.108979
XLogP
6.6269
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
BKQDXUGDZBIWKJ-XDHOZWIPSA-N
SMILES
CSc1ccc(-c2ccc(/C=C3\C=C(CC(=O)O)c4cc(F)ccc43)cc2)cc1
Aliases
BDBM50273066 (preferred) (E)-2-(5-Fluoro-1-((4-(methylthio)biphenyl-4-yl)methylene)-1Hinden-3-yl)ethanoic acid (source_name) BDBM50273066 (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:BDBM50273066 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273066 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID25034475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(-c2ccc(/C=C3\C=C(CC(=O)O)c4cc(F)ccc43)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050627/BDB050627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050627/BDB050627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050627/BDB050627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050627/BDB050627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050627/BDB050627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273066 EC50 1500 nM Low DOI: 10.1021/jm700969c
PMID: 18665581 		1